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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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-eb19ea14/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vh1_xh2-eb19ea14/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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -375.292793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.292793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.292793 (E_RNA) where: Base-Base interactions energy: -167.570 where: short stacking energy: -137.764 Base-Backbone interact. energy: 2.637 local terms energy: -210.360234 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -28.120 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: 3 Temperature: 1.200000 Total energy: -381.126684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.926684 (E_RNA) where: Base-Base interactions energy: -173.201 where: short stacking energy: -91.800 Base-Backbone interact. energy: 0.196 local terms energy: -164.921504 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -452.916089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.916089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716089 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -132.666 Base-Backbone interact. energy: -1.462 local terms energy: -191.748976 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -398.998090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.998090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.798090 (E_RNA) where: Base-Base interactions energy: -207.190 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.130 local terms energy: -157.478637 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: 3.265 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -552.048053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448053 (E_RNA) where: Base-Base interactions energy: -323.015 where: short stacking energy: -164.018 Base-Backbone interact. energy: 0.581 local terms energy: -217.014652 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -37.574 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: 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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -447.121643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.121643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.921643 (E_RNA) where: Base-Base interactions energy: -215.170 where: short stacking energy: -131.486 Base-Backbone interact. energy: -0.987 local terms energy: -196.764112 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -425.711732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.711732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.111732 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -130.553 Base-Backbone interact. energy: -0.743 local terms energy: -187.864897 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -594.298791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.898791 (E_RNA) where: Base-Base interactions energy: -352.349 where: short stacking energy: -177.891 Base-Backbone interact. energy: -0.761 local terms energy: -226.789139 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -33.422 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -528.561061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561061 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.842 local terms energy: -221.142312 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -36.879 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: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -606.326130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.326130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126130 (E_RNA) where: Base-Base interactions energy: -344.488 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.640 local terms energy: -217.997745 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -440.642931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.642931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.242931 (E_RNA) where: Base-Base interactions energy: -223.207 where: short stacking energy: -132.295 Base-Backbone interact. energy: -1.158 local terms energy: -183.877992 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -17.768 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -431.682559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.682559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682559 (E_RNA) where: Base-Base interactions energy: -202.537 where: short stacking energy: -88.947 Base-Backbone interact. energy: -3.967 local terms energy: -171.177945 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: 10.761 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -670.110120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.110120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.510120 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -199.836 Base-Backbone interact. energy: -1.285 local terms energy: -241.615339 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -47.090 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: 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -652.121784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.121784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321784 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -187.005 Base-Backbone interact. energy: 0.069 local terms energy: -226.097197 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -38.483 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -551.072743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.072743 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -188.841 Base-Backbone interact. energy: -1.225 local terms energy: -224.063509 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.246 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -492.254513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.254513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.054513 (E_RNA) where: Base-Base interactions energy: -262.463 where: short stacking energy: -141.980 Base-Backbone interact. energy: -2.593 local terms energy: -192.998179 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -432.831738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.831738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.031738 (E_RNA) where: Base-Base interactions energy: -211.355 where: short stacking energy: -117.488 Base-Backbone interact. energy: 0.314 local terms energy: -174.990699 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -12.345 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: 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: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -675.042515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.042515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.642515 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -200.673 Base-Backbone interact. energy: -1.727 local terms energy: -225.671309 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -38.595 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: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -704.568697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.568697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.368697 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -225.749 Base-Backbone interact. energy: -0.649 local terms energy: -240.151814 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -575.554808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.554808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554808 (E_RNA) where: Base-Base interactions energy: -344.927 where: short stacking energy: -179.704 Base-Backbone interact. energy: 0.778 local terms energy: -231.405788 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -48.906 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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -440.862697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.862697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862697 (E_RNA) where: Base-Base interactions energy: -210.015 where: short stacking energy: -127.943 Base-Backbone interact. energy: 7.351 local terms energy: -202.198710 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -16.745 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -417.296130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.296130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.696130 (E_RNA) where: Base-Base interactions energy: -200.461 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.441 local terms energy: -194.794517 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -13.649 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -445.453393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.453393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.253393 (E_RNA) where: Base-Base interactions energy: -220.339 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.116 local terms energy: -172.797699 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -748.775158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.775158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.775158 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -207.379 Base-Backbone interact. energy: -1.350 local terms energy: -268.024523 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -48.152 tors. eta vs tors. theta energy: -44.021 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: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -646.427379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.427379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.027379 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -186.305 Base-Backbone interact. energy: -1.406 local terms energy: -252.494187 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -47.296 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -618.559805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.559805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.559805 (E_RNA) where: Base-Base interactions energy: -383.702 where: short stacking energy: -218.890 Base-Backbone interact. energy: -0.546 local terms energy: -234.312151 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -58.054 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: 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: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -469.078437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.078437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.678437 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.854 local terms energy: -202.435017 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -25.628 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -433.962078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.962078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.962078 (E_RNA) where: Base-Base interactions energy: -200.425 where: short stacking energy: -124.144 Base-Backbone interact. energy: -1.128 local terms energy: -205.408921 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -450.634909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.634909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.834909 (E_RNA) where: Base-Base interactions energy: -222.043 where: short stacking energy: -121.147 Base-Backbone interact. energy: -1.692 local terms energy: -171.099429 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -736.465851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.465851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.465851 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -213.996 Base-Backbone interact. energy: -1.850 local terms energy: -244.337076 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -49.465 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: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -662.688252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.688252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.288252 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -199.927 Base-Backbone interact. energy: -1.864 local terms energy: -234.584888 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -49.753 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -622.570812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.570812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.570812 (E_RNA) where: Base-Base interactions energy: -381.351 where: short stacking energy: -198.890 Base-Backbone interact. energy: -0.871 local terms energy: -240.348349 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -54.892 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: 10 Temperature: 1.100000 Total energy: -557.287064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.487064 (E_RNA) where: Base-Base interactions energy: -284.576 where: short stacking energy: -159.800 Base-Backbone interact. energy: 0.171 local terms energy: -217.081921 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -37.744 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -519.652075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.652075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052075 (E_RNA) where: Base-Base interactions energy: -247.829 where: short stacking energy: -140.721 Base-Backbone interact. energy: 0.541 local terms energy: -214.763892 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -35.426 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -485.105012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.105012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.505012 (E_RNA) where: Base-Base interactions energy: -242.563 where: short stacking energy: -126.185 Base-Backbone interact. energy: -1.165 local terms energy: -183.777440 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -6.282 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: -504.361904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.361904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.961904 (E_RNA) where: Base-Base interactions energy: -288.440 where: short stacking energy: -135.335 Base-Backbone interact. energy: 0.568 local terms energy: -175.090032 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -16.058 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: 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -759.527502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.527502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.527502 (E_RNA) where: Base-Base interactions energy: -462.804 where: short stacking energy: -222.877 Base-Backbone interact. energy: -0.737 local terms energy: -250.986521 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -56.754 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -695.989964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.989964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.589964 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -202.408 Base-Backbone interact. energy: 1.702 local terms energy: -257.918105 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -49.862 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -636.902270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.902270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902270 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -179.965 Base-Backbone interact. energy: -0.576 local terms energy: -242.465897 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -43.179 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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -604.354435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.354435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354435 (E_RNA) where: Base-Base interactions energy: -373.961 where: short stacking energy: -188.182 Base-Backbone interact. energy: 0.695 local terms energy: -231.088420 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -47.071 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: 11 Temperature: 1.150000 Total energy: -519.348962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.348962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.748962 (E_RNA) where: Base-Base interactions energy: -269.123 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.450 local terms energy: -192.175445 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -19.260 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -496.880048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.280048 (E_RNA) where: Base-Base interactions energy: -262.950 where: short stacking energy: -111.223 Base-Backbone interact. energy: -0.946 local terms energy: -157.383892 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 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: -513.120152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.720152 (E_RNA) where: Base-Base interactions energy: -281.937 where: short stacking energy: -137.750 Base-Backbone interact. energy: -1.672 local terms energy: -188.110765 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -23.169 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: 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -747.653986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.653986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.453986 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -214.370 Base-Backbone interact. energy: -2.788 local terms energy: -262.237656 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -728.217073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.217073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.817073 (E_RNA) where: Base-Base interactions energy: -469.374 where: short stacking energy: -224.967 Base-Backbone interact. energy: -0.932 local terms energy: -243.511893 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -52.970 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -630.054789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.054789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854789 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -188.605 Base-Backbone interact. energy: 1.782 local terms energy: -214.498927 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -38.561 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -636.196993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.196993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.196993 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -211.062 Base-Backbone interact. energy: -0.383 local terms energy: -237.325645 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -53.620 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: 12 Temperature: 1.150000 Total energy: -569.553103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.153103 (E_RNA) where: Base-Base interactions energy: -286.984 where: short stacking energy: -135.350 Base-Backbone interact. energy: -2.009 local terms energy: -212.159593 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -21.830 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: 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -507.025180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.025180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.225180 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -116.303 Base-Backbone interact. energy: 0.587 local terms energy: -172.647781 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -9.896 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -486.462144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.262144 (E_RNA) where: Base-Base interactions energy: -299.694 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.071 local terms energy: -143.497058 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -13.944 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -751.549646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.549646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.149646 (E_RNA) where: Base-Base interactions energy: -482.070 where: short stacking energy: -221.896 Base-Backbone interact. energy: -1.010 local terms energy: -254.070396 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -52.638 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -718.650506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.650506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.450506 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -208.793 Base-Backbone interact. energy: 1.929 local terms energy: -250.377685 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -660.403852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.403852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.403852 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -203.040 Base-Backbone interact. energy: -0.495 local terms energy: -247.128753 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -57.772 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: 13 Temperature: 1.100000 Total energy: -599.617995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417995 (E_RNA) where: Base-Base interactions energy: -312.967 where: short stacking energy: -167.279 Base-Backbone interact. energy: 0.567 local terms energy: -217.017829 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -28.210 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: 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: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -544.353425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.353425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153425 (E_RNA) where: Base-Base interactions energy: -275.871 where: short stacking energy: -124.701 Base-Backbone interact. energy: -1.035 local terms energy: -188.246988 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -8.020 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: 13 Temperature: 1.250000 Total energy: -504.260381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.260381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.660381 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -135.638 Base-Backbone interact. energy: -1.548 local terms energy: -202.020920 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -486.789255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.789255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.789255 (E_RNA) where: Base-Base interactions energy: -254.304 where: short stacking energy: -121.519 Base-Backbone interact. energy: -2.150 local terms energy: -158.334478 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -3.089 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: 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -785.803199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.803199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.403199 (E_RNA) where: Base-Base interactions energy: -508.354 where: short stacking energy: -237.710 Base-Backbone interact. energy: -0.060 local terms energy: -262.989071 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -758.832625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.832625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.032625 (E_RNA) where: Base-Base interactions energy: -486.485 where: short stacking energy: -230.540 Base-Backbone interact. energy: 0.809 local terms energy: -271.355793 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -64.064 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: 14 Temperature: 1.000000 Total energy: -709.489438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.489438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.489438 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -237.441 Base-Backbone interact. energy: 0.984 local terms energy: -269.890771 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -64.086 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: 14 Temperature: 1.050000 Total energy: -686.147878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.147878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.547878 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -197.618 Base-Backbone interact. energy: -1.457 local terms energy: -248.382047 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -46.022 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: 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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -593.874165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.874165 (E_RNA) where: Base-Base interactions energy: -305.926 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.433 local terms energy: -215.515227 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -522.470272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.470272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.070272 (E_RNA) where: Base-Base interactions energy: -274.594 where: short stacking energy: -142.418 Base-Backbone interact. energy: 1.467 local terms energy: -207.943386 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -24.557 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -542.962719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.962719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.362719 (E_RNA) where: Base-Base interactions energy: -267.046 where: short stacking energy: -130.296 Base-Backbone interact. energy: -1.455 local terms energy: -207.861294 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -492.040360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.040360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.840360 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.451 local terms energy: -153.579991 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -17.824 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: 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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -783.146918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.146918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.746918 (E_RNA) where: Base-Base interactions energy: -505.313 where: short stacking energy: -233.214 Base-Backbone interact. energy: -0.727 local terms energy: -262.707203 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -756.233467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.233467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.433467 (E_RNA) where: Base-Base interactions energy: -503.470 where: short stacking energy: -240.767 Base-Backbone interact. energy: -0.303 local terms energy: -250.660684 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -62.248 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: 15 Temperature: 1.000000 Total energy: -745.885282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.885282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.885282 (E_RNA) where: Base-Base interactions energy: -462.546 where: short stacking energy: -247.127 Base-Backbone interact. energy: -0.045 local terms energy: -283.293555 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -78.342 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: 15 Temperature: 1.050000 Total energy: -682.826365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.826365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.626365 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -211.581 Base-Backbone interact. energy: -3.510 local terms energy: -234.835963 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -705.286843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.286843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086843 (E_RNA) where: Base-Base interactions energy: -392.561 where: short stacking energy: -189.902 Base-Backbone interact. energy: 2.119 local terms energy: -208.644700 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -26.655 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -582.022432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022432 (E_RNA) where: Base-Base interactions energy: -332.147 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.615 local terms energy: -177.260667 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -533.232155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.232155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032155 (E_RNA) where: Base-Base interactions energy: -269.470 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.497 local terms energy: -220.065470 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -536.096068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.096068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.696068 (E_RNA) where: Base-Base interactions energy: -282.956 where: short stacking energy: -133.999 Base-Backbone interact. energy: -2.763 local terms energy: -181.976898 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -22.913 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: -461.263746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.263746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.863746 (E_RNA) where: Base-Base interactions energy: -213.152 where: short stacking energy: -91.463 Base-Backbone interact. energy: -1.595 local terms energy: -178.116941 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: 1.777 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -778.832595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.832595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.432595 (E_RNA) where: Base-Base interactions energy: -512.612 where: short stacking energy: -235.040 Base-Backbone interact. energy: -2.541 local terms energy: -249.279411 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -776.189990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.189990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.989990 (E_RNA) where: Base-Base interactions energy: -508.174 where: short stacking energy: -235.671 Base-Backbone interact. energy: -0.769 local terms energy: -260.047334 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -740.813803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.813803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.813803 (E_RNA) where: Base-Base interactions energy: -466.759 where: short stacking energy: -241.020 Base-Backbone interact. energy: 0.057 local terms energy: -274.111497 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -71.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -692.361416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.361416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.161416 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -204.895 Base-Backbone interact. energy: -0.571 local terms energy: -229.673452 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -677.629782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.629782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629782 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -161.485 Base-Backbone interact. energy: -1.142 local terms energy: -213.493770 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -23.329 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -616.923858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.923858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523858 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.943 local terms energy: -196.478186 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -22.644 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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -556.706468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706468 (E_RNA) where: Base-Base interactions energy: -295.144 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.573 local terms energy: -188.989470 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -23.009 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -503.484034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.484034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.684034 (E_RNA) where: Base-Base interactions energy: -271.441 where: short stacking energy: -125.706 Base-Backbone interact. energy: 1.829 local terms energy: -187.072039 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -23.108 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -506.218308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.218308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.218308 (E_RNA) where: Base-Base interactions energy: -253.769 where: short stacking energy: -109.042 Base-Backbone interact. energy: -1.577 local terms energy: -178.872326 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -12.092 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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -431.026361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.026361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.426361 (E_RNA) where: Base-Base interactions energy: -208.888 where: short stacking energy: -93.251 Base-Backbone interact. energy: 3.090 local terms energy: -167.628344 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -780.521954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.521954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.121954 (E_RNA) where: Base-Base interactions energy: -489.225 where: short stacking energy: -223.517 Base-Backbone interact. energy: -2.153 local terms energy: -274.743436 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -774.671323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.671323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.671323 (E_RNA) where: Base-Base interactions energy: -496.414 where: short stacking energy: -239.388 Base-Backbone interact. energy: 0.644 local terms energy: -269.900729 where: bonds (distance) C4'-P energy: -60.404 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -67.064 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -760.378498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.378498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.378498 (E_RNA) where: Base-Base interactions energy: -482.266 where: short stacking energy: -244.152 Base-Backbone interact. energy: 0.999 local terms energy: -279.111972 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -57.736 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -77.280 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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -693.314610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.314610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114610 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.556 local terms energy: -211.128813 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -671.212549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.212549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.812549 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -204.331 Base-Backbone interact. energy: -0.624 local terms energy: -228.947247 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -630.566992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.566992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166992 (E_RNA) where: Base-Base interactions energy: -328.666 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.340 local terms energy: -224.161741 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -31.722 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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -594.307689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.307689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.107689 (E_RNA) where: Base-Base interactions energy: -325.221 where: short stacking energy: -177.725 Base-Backbone interact. energy: -0.962 local terms energy: -197.924159 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -508.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.859058 (E_RNA) where: Base-Base interactions energy: -279.521 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.782 local terms energy: -174.556024 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -20.443 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: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -475.838759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.838759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.838759 (E_RNA) where: Base-Base interactions energy: -242.176 where: short stacking energy: -96.890 Base-Backbone interact. energy: -1.356 local terms energy: -160.306990 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: 2.573 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -503.317443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.917443 (E_RNA) where: Base-Base interactions energy: -274.006 where: short stacking energy: -121.880 Base-Backbone interact. energy: 0.051 local terms energy: -151.962397 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -9.619 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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -805.344010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.344010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.744010 (E_RNA) where: Base-Base interactions energy: -521.180 where: short stacking energy: -263.692 Base-Backbone interact. energy: -2.605 local terms energy: -277.959071 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -69.243 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -753.714689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.714689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.314689 (E_RNA) where: Base-Base interactions energy: -477.094 where: short stacking energy: -228.905 Base-Backbone interact. energy: -1.811 local terms energy: -260.409879 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -65.105 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -728.940785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.940785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.940785 (E_RNA) where: Base-Base interactions energy: -475.259 where: short stacking energy: -254.058 Base-Backbone interact. energy: 0.053 local terms energy: -253.735368 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -75.644 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -705.055723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.055723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.055723 (E_RNA) where: Base-Base interactions energy: -381.558 where: short stacking energy: -173.334 Base-Backbone interact. energy: -1.430 local terms energy: -214.068081 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -33.119 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -664.515716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.515716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.115716 (E_RNA) where: Base-Base interactions energy: -387.008 where: short stacking energy: -202.835 Base-Backbone interact. energy: 1.932 local terms energy: -238.039719 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -624.363208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.363208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963208 (E_RNA) where: Base-Base interactions energy: -335.263 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.644 local terms energy: -211.056746 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -32.188 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -524.905804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.305804 (E_RNA) where: Base-Base interactions energy: -265.347 where: short stacking energy: -128.840 Base-Backbone interact. energy: 0.699 local terms energy: -184.657173 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -27.608 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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -562.304860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.304860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704860 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.434 local terms energy: -206.025844 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -546.718074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.118074 (E_RNA) where: Base-Base interactions energy: -296.185 where: short stacking energy: -130.495 Base-Backbone interact. energy: -2.194 local terms energy: -172.739929 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -21.796 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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -503.390814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.390814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.990814 (E_RNA) where: Base-Base interactions energy: -273.716 where: short stacking energy: -117.276 Base-Backbone interact. energy: 1.419 local terms energy: -153.694039 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -17.590 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -784.883139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.883139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.083139 (E_RNA) where: Base-Base interactions energy: -500.895 where: short stacking energy: -234.529 Base-Backbone interact. energy: -0.676 local terms energy: -281.512529 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -61.351 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: 19 Temperature: 0.950000 Total energy: -789.124975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.124975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.124975 (E_RNA) where: Base-Base interactions energy: -505.917 where: short stacking energy: -261.109 Base-Backbone interact. energy: -0.613 local terms energy: -282.595027 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -76.145 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -754.005690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.005690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.605690 (E_RNA) where: Base-Base interactions energy: -491.523 where: short stacking energy: -221.703 Base-Backbone interact. energy: 1.974 local terms energy: -250.056961 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -60.865 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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -738.764363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.764363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.564363 (E_RNA) where: Base-Base interactions energy: -408.049 where: short stacking energy: -174.128 Base-Backbone interact. energy: -1.206 local terms energy: -223.308941 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -32.720 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -667.950131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.950131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.350131 (E_RNA) where: Base-Base interactions energy: -393.924 where: short stacking energy: -204.404 Base-Backbone interact. energy: -0.901 local terms energy: -233.524790 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -641.386795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.386795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186795 (E_RNA) where: Base-Base interactions energy: -334.749 where: short stacking energy: -176.764 Base-Backbone interact. energy: 1.132 local terms energy: -228.569861 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -39.680 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: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -550.987198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.787198 (E_RNA) where: Base-Base interactions energy: -309.842 where: short stacking energy: -124.342 Base-Backbone interact. energy: 2.165 local terms energy: -164.110438 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -12.219 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: 19 Temperature: 1.250000 Total energy: -520.156226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.356226 (E_RNA) where: Base-Base interactions energy: -283.564 where: short stacking energy: -138.146 Base-Backbone interact. energy: 1.774 local terms energy: -191.565833 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -21.628 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -552.644138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.244138 (E_RNA) where: Base-Base interactions energy: -287.477 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.997 local terms energy: -186.770320 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -527.979200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.979200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.979200 (E_RNA) where: Base-Base interactions energy: -280.826 where: short stacking energy: -125.768 Base-Backbone interact. energy: -0.867 local terms energy: -165.286043 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -829.539051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.539051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.539051 (E_RNA) where: Base-Base interactions energy: -530.683 where: short stacking energy: -258.478 Base-Backbone interact. energy: 0.268 local terms energy: -299.123507 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -81.683 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -767.385575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.385575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.385575 (E_RNA) where: Base-Base interactions energy: -481.887 where: short stacking energy: -247.550 Base-Backbone interact. energy: -1.344 local terms energy: -284.153661 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -69.904 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -810.479403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.479403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.279403 (E_RNA) where: Base-Base interactions energy: -469.365 where: short stacking energy: -192.852 Base-Backbone interact. energy: -0.211 local terms energy: -234.703557 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: -106.200 (S_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: 20 Temperature: 1.050000 Total energy: -699.583186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.583186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.983186 (E_RNA) where: Base-Base interactions energy: -449.784 where: short stacking energy: -198.601 Base-Backbone interact. energy: 4.244 local terms energy: -241.442405 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -50.052 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -632.410435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.410435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210435 (E_RNA) where: Base-Base interactions energy: -363.449 where: short stacking energy: -174.467 Base-Backbone interact. energy: -1.042 local terms energy: -224.719373 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -625.991121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.991121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.791121 (E_RNA) where: Base-Base interactions energy: -326.643 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.315 local terms energy: -219.833226 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -27.580 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -594.362896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762896 (E_RNA) where: Base-Base interactions energy: -305.851 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.754 local terms energy: -230.157227 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -521.003308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.003308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.803308 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -115.755 Base-Backbone interact. energy: 0.129 local terms energy: -197.239940 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -26.258 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -587.568207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.568207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368207 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -135.778 Base-Backbone interact. energy: 0.009 local terms energy: -201.142758 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -31.478 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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -505.289805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.289805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.289805 (E_RNA) where: Base-Base interactions energy: -266.921 where: short stacking energy: -99.078 Base-Backbone interact. energy: -0.908 local terms energy: -156.461302 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -858.031250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.031250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.031250 (E_RNA) where: Base-Base interactions energy: -559.075 where: short stacking energy: -281.751 Base-Backbone interact. energy: -1.835 local terms energy: -297.121231 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -88.649 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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -880.912079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.912079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.712079 (E_RNA) where: Base-Base interactions energy: -526.165 where: short stacking energy: -228.501 Base-Backbone interact. energy: -0.375 local terms energy: -248.171299 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -755.444266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.444266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.644266 (E_RNA) where: Base-Base interactions energy: -491.999 where: short stacking energy: -227.153 Base-Backbone interact. energy: -0.498 local terms energy: -261.146600 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -66.752 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: 21 Temperature: 1.050000 Total energy: -690.984779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.984779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.584779 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -194.571 Base-Backbone interact. energy: -1.159 local terms energy: -237.367543 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -43.217 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -621.445958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.445958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245958 (E_RNA) where: Base-Base interactions energy: -343.085 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.697 local terms energy: -234.463994 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -602.026359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.026359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426359 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.483 local terms energy: -212.186691 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -41.827 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -643.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.100040 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -172.017 Base-Backbone interact. energy: 0.549 local terms energy: -227.342255 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -35.295 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: 21 Temperature: 1.250000 Total energy: -582.645776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.445776 (E_RNA) where: Base-Base interactions energy: -307.101 where: short stacking energy: -149.521 Base-Backbone interact. energy: 0.168 local terms energy: -196.512582 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -497.367165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.367165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.967165 (E_RNA) where: Base-Base interactions energy: -255.696 where: short stacking energy: -87.507 Base-Backbone interact. energy: -2.145 local terms energy: -171.125782 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -564.501420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.101420 (E_RNA) where: Base-Base interactions energy: -293.790 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.351 local terms energy: -174.959985 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -18.835 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: 22 Temperature: 0.900000 Total energy: -904.602854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.602854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.602854 (E_RNA) where: Base-Base interactions energy: -528.749 where: short stacking energy: -262.997 Base-Backbone interact. energy: -0.714 local terms energy: -267.140088 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -62.442 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -848.561915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.561915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.561915 (E_RNA) where: Base-Base interactions energy: -543.735 where: short stacking energy: -269.016 Base-Backbone interact. energy: -0.500 local terms energy: -304.327077 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -82.958 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -718.904388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.904388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.504388 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -208.647 Base-Backbone interact. energy: -0.983 local terms energy: -257.624282 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -60.292 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: 22 Temperature: 1.050000 Total energy: -742.285975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.285975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.285975 (E_RNA) where: Base-Base interactions energy: -460.952 where: short stacking energy: -239.148 Base-Backbone interact. energy: -0.957 local terms energy: -271.377120 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -69.193 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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -657.301644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.301644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501644 (E_RNA) where: Base-Base interactions energy: -360.401 where: short stacking energy: -208.958 Base-Backbone interact. energy: -1.104 local terms energy: -239.996974 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -578.616445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816445 (E_RNA) where: Base-Base interactions energy: -326.906 where: short stacking energy: -159.661 Base-Backbone interact. energy: 1.992 local terms energy: -215.901718 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -606.716161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.316161 (E_RNA) where: Base-Base interactions energy: -317.555 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.679 local terms energy: -211.081736 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -34.302 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: 22 Temperature: 1.250000 Total energy: -635.032673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.032673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.432673 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.941 local terms energy: -190.610131 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -568.071958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671958 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -137.910 Base-Backbone interact. energy: 3.626 local terms energy: -181.537665 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -551.265238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.265238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.465238 (E_RNA) where: Base-Base interactions energy: -287.924 where: short stacking energy: -139.491 Base-Backbone interact. energy: -1.186 local terms energy: -170.354638 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -926.728126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.728126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.528126 (E_RNA) where: Base-Base interactions energy: -548.940 where: short stacking energy: -258.128 Base-Backbone interact. energy: 0.213 local terms energy: -271.801023 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -65.520 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: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -839.332921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.332921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.332921 (E_RNA) where: Base-Base interactions energy: -536.607 where: short stacking energy: -270.064 Base-Backbone interact. energy: -0.176 local terms energy: -302.549279 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -87.245 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -718.247638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.247638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.847638 (E_RNA) where: Base-Base interactions energy: -457.018 where: short stacking energy: -217.158 Base-Backbone interact. energy: -2.635 local terms energy: -244.194266 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -721.367192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.367192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.567192 (E_RNA) where: Base-Base interactions energy: -464.495 where: short stacking energy: -219.048 Base-Backbone interact. energy: -1.262 local terms energy: -253.810744 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -62.127 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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -604.770956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.770956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970956 (E_RNA) where: Base-Base interactions energy: -340.105 where: short stacking energy: -170.382 Base-Backbone interact. energy: 0.118 local terms energy: -208.984596 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -641.888549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.888549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488549 (E_RNA) where: Base-Base interactions energy: -346.342 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.358 local terms energy: -217.789003 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -586.045664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845664 (E_RNA) where: Base-Base interactions energy: -329.701 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.592 local terms energy: -212.553085 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -603.697368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.697368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.697368 (E_RNA) where: Base-Base interactions energy: -322.394 where: short stacking energy: -129.678 Base-Backbone interact. energy: 0.499 local terms energy: -182.801845 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -18.317 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -560.291568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.091568 (E_RNA) where: Base-Base interactions energy: -293.305 where: short stacking energy: -131.506 Base-Backbone interact. energy: 8.407 local terms energy: -187.193959 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -586.981026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.581026 (E_RNA) where: Base-Base interactions energy: -309.251 where: short stacking energy: -130.897 Base-Backbone interact. energy: -0.861 local terms energy: -181.469104 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -12.752 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: 24 Temperature: 0.900000 Total energy: -949.698421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.698421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.698421 (E_RNA) where: Base-Base interactions energy: -557.947 where: short stacking energy: -251.576 Base-Backbone interact. energy: -0.984 local terms energy: -282.767395 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -824.010732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.010732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.010732 (E_RNA) where: Base-Base interactions energy: -546.826 where: short stacking energy: -261.798 Base-Backbone interact. energy: -0.196 local terms energy: -276.988710 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -72.503 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -722.744991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.744991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.344991 (E_RNA) where: Base-Base interactions energy: -459.644 where: short stacking energy: -206.965 Base-Backbone interact. energy: 0.914 local terms energy: -249.614850 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -53.018 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: -722.495997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.495997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.695997 (E_RNA) where: Base-Base interactions energy: -466.713 where: short stacking energy: -221.425 Base-Backbone interact. energy: -0.841 local terms energy: -253.141261 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -60.144 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -697.029517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.029517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.829517 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -185.576 Base-Backbone interact. energy: -0.932 local terms energy: -236.822404 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -51.436 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: 24 Temperature: 1.150000 Total energy: -602.927668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327668 (E_RNA) where: Base-Base interactions energy: -319.403 where: short stacking energy: -168.073 Base-Backbone interact. energy: -1.054 local terms energy: -224.871642 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -42.519 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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -615.018673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.018673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.418673 (E_RNA) where: Base-Base interactions energy: -330.516 where: short stacking energy: -146.555 Base-Backbone interact. energy: -2.762 local terms energy: -179.140374 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: -102.600 (S_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: 24 Temperature: 1.250000 Total energy: -522.591135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.591135 (E_RNA) where: Base-Base interactions energy: -279.482 where: short stacking energy: -127.990 Base-Backbone interact. energy: -2.812 local terms energy: -177.297168 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -603.570001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.570001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.770001 (E_RNA) where: Base-Base interactions energy: -312.349 where: short stacking energy: -135.177 Base-Backbone interact. energy: -1.523 local terms energy: -188.898009 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -29.659 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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -536.246268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.246268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.046268 (E_RNA) where: Base-Base interactions energy: -270.972 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.977 local terms energy: -185.096910 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -17.777 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: 25 Temperature: 0.900000 Total energy: -934.348570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.348570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.348570 (E_RNA) where: Base-Base interactions energy: -547.037 where: short stacking energy: -257.041 Base-Backbone interact. energy: 1.221 local terms energy: -280.532048 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -61.338 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -816.001355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.001355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.001355 (E_RNA) where: Base-Base interactions energy: -533.454 where: short stacking energy: -254.349 Base-Backbone interact. energy: -0.368 local terms energy: -282.179451 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -79.887 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -730.314779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.314779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.914779 (E_RNA) where: Base-Base interactions energy: -466.365 where: short stacking energy: -229.517 Base-Backbone interact. energy: -1.756 local terms energy: -247.793627 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -56.048 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: 25 Temperature: 1.050000 Total energy: -731.305729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.305729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.105729 (E_RNA) where: Base-Base interactions energy: -463.567 where: short stacking energy: -213.523 Base-Backbone interact. energy: -2.546 local terms energy: -257.992335 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -646.251198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.251198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051198 (E_RNA) where: Base-Base interactions energy: -339.855 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.979 local terms energy: -226.217071 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -32.587 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: 25 Temperature: 1.150000 Total energy: -612.978708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.978708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978708 (E_RNA) where: Base-Base interactions energy: -340.469 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.441 local terms energy: -218.068677 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -613.273844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.273844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.873844 (E_RNA) where: Base-Base interactions energy: -326.806 where: short stacking energy: -131.882 Base-Backbone interact. energy: 0.919 local terms energy: -182.987247 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -30.718 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: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -615.232326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.232326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.832326 (E_RNA) where: Base-Base interactions energy: -310.364 where: short stacking energy: -135.105 Base-Backbone interact. energy: -2.047 local terms energy: -207.420554 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -26.921 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: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -505.291216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.291216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.491216 (E_RNA) where: Base-Base interactions energy: -257.462 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.325 local terms energy: -182.704332 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -15.916 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: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -520.162634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.162634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.562634 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -113.103 Base-Backbone interact. energy: 1.175 local terms energy: -183.415021 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -13.610 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: -940.985909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.985909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.785909 (E_RNA) where: Base-Base interactions energy: -558.786 where: short stacking energy: -262.944 Base-Backbone interact. energy: -0.645 local terms energy: -275.355104 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -73.527 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -852.220973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.220973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.220973 (E_RNA) where: Base-Base interactions energy: -552.515 where: short stacking energy: -269.826 Base-Backbone interact. energy: -0.639 local terms energy: -299.066464 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -85.520 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: 26 Temperature: 1.000000 Total energy: -737.709131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.709131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.309131 (E_RNA) where: Base-Base interactions energy: -460.588 where: short stacking energy: -214.686 Base-Backbone interact. energy: -0.006 local terms energy: -271.715154 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -673.805424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.805424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.205424 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -206.148 Base-Backbone interact. energy: 0.524 local terms energy: -235.706987 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -49.537 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: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -641.659131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.659131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059131 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -193.917 Base-Backbone interact. energy: 0.763 local terms energy: -205.952768 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -680.727396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.727396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327396 (E_RNA) where: Base-Base interactions energy: -389.411 where: short stacking energy: -193.792 Base-Backbone interact. energy: -1.419 local terms energy: -212.497394 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -45.033 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -622.106901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.106901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.706901 (E_RNA) where: Base-Base interactions energy: -336.118 where: short stacking energy: -166.267 Base-Backbone interact. energy: 10.734 local terms energy: -201.323005 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -590.530299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530299 (E_RNA) where: Base-Base interactions energy: -303.220 where: short stacking energy: -119.777 Base-Backbone interact. energy: 0.425 local terms energy: -188.735181 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -18.102 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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -548.581873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.581873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581873 (E_RNA) where: Base-Base interactions energy: -273.741 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.223 local terms energy: -193.617123 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -23.095 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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -472.138454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.138454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.538454 (E_RNA) where: Base-Base interactions energy: -243.351 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.463 local terms energy: -170.723840 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -942.797103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.797103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.597103 (E_RNA) where: Base-Base interactions energy: -551.264 where: short stacking energy: -258.497 Base-Backbone interact. energy: -0.831 local terms energy: -284.502219 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -856.766085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.766085 (E_RNA) where: Base-Base interactions energy: -564.291 where: short stacking energy: -267.828 Base-Backbone interact. energy: -0.357 local terms energy: -292.118533 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -83.865 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: 27 Temperature: 1.000000 Total energy: -728.213816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.213816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.413816 (E_RNA) where: Base-Base interactions energy: -476.590 where: short stacking energy: -222.394 Base-Backbone interact. energy: -0.719 local terms energy: -249.104790 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -62.477 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -711.641269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.641269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.041269 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -205.910 Base-Backbone interact. energy: 1.008 local terms energy: -251.820788 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -652.875074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.875074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.475074 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -177.131 Base-Backbone interact. energy: 0.011 local terms energy: -238.980718 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -52.314 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -661.172804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.172804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.372804 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -186.388 Base-Backbone interact. energy: 1.162 local terms energy: -216.939086 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -41.411 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -652.384121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.384121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.984121 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -152.976 Base-Backbone interact. energy: -1.806 local terms energy: -196.271394 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -578.743038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.743038 (E_RNA) where: Base-Base interactions energy: -288.810 where: short stacking energy: -127.937 Base-Backbone interact. energy: -1.711 local terms energy: -189.221499 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -27.057 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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -535.835409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.835409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.635409 (E_RNA) where: Base-Base interactions energy: -288.541 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.543 local terms energy: -167.550693 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -15.233 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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -521.799474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.799474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.999474 (E_RNA) where: Base-Base interactions energy: -267.837 where: short stacking energy: -114.134 Base-Backbone interact. energy: -1.338 local terms energy: -169.824441 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -9.853 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: 28 Temperature: 0.900000 Total energy: -945.499583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.499583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.299583 (E_RNA) where: Base-Base interactions energy: -550.430 where: short stacking energy: -262.595 Base-Backbone interact. energy: -0.124 local terms energy: -288.745707 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -70.272 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -842.018694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.018694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.218694 (E_RNA) where: Base-Base interactions energy: -557.170 where: short stacking energy: -262.319 Base-Backbone interact. energy: -1.061 local terms energy: -281.987181 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -69.702 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -735.325903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.325903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.325903 (E_RNA) where: Base-Base interactions energy: -476.936 where: short stacking energy: -220.267 Base-Backbone interact. energy: 1.474 local terms energy: -259.864052 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -61.926 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -58.624 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -697.403448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.403448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.403448 (E_RNA) where: Base-Base interactions energy: -399.456 where: short stacking energy: -212.538 Base-Backbone interact. energy: -0.169 local terms energy: -243.777894 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -54.319 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -717.646983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.646983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.046983 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -181.563 Base-Backbone interact. energy: -1.373 local terms energy: -238.057234 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -568.573894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173894 (E_RNA) where: Base-Base interactions energy: -362.314 where: short stacking energy: -157.932 Base-Backbone interact. energy: -1.961 local terms energy: -189.898988 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -21.566 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -684.421434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.421434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.421434 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -173.322 Base-Backbone interact. energy: 0.724 local terms energy: -206.415224 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -38.764 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: 28 Temperature: 1.250000 Total energy: -616.451223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.451223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.251223 (E_RNA) where: Base-Base interactions energy: -342.088 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.774 local terms energy: -176.389302 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -552.407095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.607095 (E_RNA) where: Base-Base interactions energy: -285.001 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.814 local terms energy: -192.793015 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -530.377676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.977676 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -122.492 Base-Backbone interact. energy: -1.277 local terms energy: -172.892807 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -951.405716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.405716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.205716 (E_RNA) where: Base-Base interactions energy: -558.206 where: short stacking energy: -266.019 Base-Backbone interact. energy: -0.417 local terms energy: -286.582719 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -67.029 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -857.904201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.904201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.904201 (E_RNA) where: Base-Base interactions energy: -571.226 where: short stacking energy: -289.334 Base-Backbone interact. energy: -0.876 local terms energy: -285.802522 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -80.941 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: 29 Temperature: 1.000000 Total energy: -741.399241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.399241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.599241 (E_RNA) where: Base-Base interactions energy: -478.901 where: short stacking energy: -224.050 Base-Backbone interact. energy: -1.233 local terms energy: -259.465298 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -62.550 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -786.187086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.187086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.187086 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -214.354 Base-Backbone interact. energy: -0.335 local terms energy: -245.903705 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -55.786 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -672.578444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.578444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.978444 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.178 local terms energy: -243.297513 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -59.116 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -699.209670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.209670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809670 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.312 local terms energy: -217.757616 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -32.363 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -519.673027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.673027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.273027 (E_RNA) where: Base-Base interactions energy: -297.428 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.621 local terms energy: -207.224370 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -26.764 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -631.851546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.851546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.451546 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -135.280 Base-Backbone interact. energy: 1.720 local terms energy: -179.360160 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: -104.400 (S_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: 29 Temperature: 1.300000 Total energy: -543.495333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.695333 (E_RNA) where: Base-Base interactions energy: -291.958 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.837 local terms energy: -176.899486 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -543.978632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.978632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.978632 (E_RNA) where: Base-Base interactions energy: -292.309 where: short stacking energy: -108.028 Base-Backbone interact. energy: 7.227 local terms energy: -159.896841 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -9.713 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: 30 Temperature: 0.900000 Total energy: -940.367843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.367843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.967843 (E_RNA) where: Base-Base interactions energy: -555.930 where: short stacking energy: -261.700 Base-Backbone interact. energy: -0.328 local terms energy: -279.709840 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -65.063 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -867.503685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.503685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.503685 (E_RNA) where: Base-Base interactions energy: -573.631 where: short stacking energy: -277.690 Base-Backbone interact. energy: -1.171 local terms energy: -292.701776 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -79.485 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -799.777244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.777244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.377244 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -222.008 Base-Backbone interact. energy: -0.392 local terms energy: -245.753203 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -56.551 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -726.228039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.228039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.228039 (E_RNA) where: Base-Base interactions energy: -473.718 where: short stacking energy: -209.993 Base-Backbone interact. energy: -0.956 local terms energy: -251.553425 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -58.091 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -750.214453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.214453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.014453 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -200.607 Base-Backbone interact. energy: -0.569 local terms energy: -228.133456 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -47.093 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: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -656.633230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.633230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433230 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -207.333 Base-Backbone interact. energy: -0.634 local terms energy: -226.252800 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -671.008722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.008722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608722 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -177.237 Base-Backbone interact. energy: -0.721 local terms energy: -188.003799 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -399.166333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.166333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.766333 (E_RNA) where: Base-Base interactions energy: -213.349 where: short stacking energy: -119.773 Base-Backbone interact. energy: 1.821 local terms energy: -173.238750 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -12.030 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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -560.718345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.718345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.518345 (E_RNA) where: Base-Base interactions energy: -290.900 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.192 local terms energy: -190.427089 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -563.542338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.342338 (E_RNA) where: Base-Base interactions energy: -291.618 where: short stacking energy: -124.359 Base-Backbone interact. energy: 1.693 local terms energy: -176.417008 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -26.804 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: 31 Temperature: 0.900000 Total energy: -934.503749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.503749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.503749 (E_RNA) where: Base-Base interactions energy: -556.133 where: short stacking energy: -254.453 Base-Backbone interact. energy: 0.422 local terms energy: -270.792677 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -885.908626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.908626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.908626 (E_RNA) where: Base-Base interactions energy: -589.580 where: short stacking energy: -278.245 Base-Backbone interact. energy: -1.627 local terms energy: -294.701872 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -80.763 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -831.586550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.586550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.986550 (E_RNA) where: Base-Base interactions energy: -472.032 where: short stacking energy: -241.948 Base-Backbone interact. energy: -0.451 local terms energy: -256.504150 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -66.445 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -761.079276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.079276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.079276 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -197.128 Base-Backbone interact. energy: -0.668 local terms energy: -229.028495 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: -108.000 (S_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: 31 Temperature: 1.100000 Total energy: -699.742511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.742511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.742511 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -219.442 Base-Backbone interact. energy: -0.735 local terms energy: -265.497905 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -69.010 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -691.196978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.196978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596978 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.547 local terms energy: -206.448248 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -602.513073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.513073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.713073 (E_RNA) where: Base-Base interactions energy: -338.464 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.758 local terms energy: -207.491150 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -577.205899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.005899 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -146.753 Base-Backbone interact. energy: -1.085 local terms energy: -181.308625 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -23.054 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: 31 Temperature: 1.300000 Total energy: -352.377916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.377916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.777916 (E_RNA) where: Base-Base interactions energy: -176.933 where: short stacking energy: -102.847 Base-Backbone interact. energy: 0.743 local terms energy: -163.588702 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -7.904 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: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -578.945803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.745803 (E_RNA) where: Base-Base interactions energy: -319.244 where: short stacking energy: -126.748 Base-Backbone interact. energy: 4.324 local terms energy: -166.824982 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -0.433 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: 32 Temperature: 0.900000 Total energy: -943.458441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.458441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.458441 (E_RNA) where: Base-Base interactions energy: -558.590 where: short stacking energy: -263.021 Base-Backbone interact. energy: -0.962 local terms energy: -275.906717 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -853.341184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.341184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.341184 (E_RNA) where: Base-Base interactions energy: -578.483 where: short stacking energy: -272.643 Base-Backbone interact. energy: -0.863 local terms energy: -273.995028 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -84.929 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -807.642664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.642664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.842664 (E_RNA) where: Base-Base interactions energy: -455.064 where: short stacking energy: -222.651 Base-Backbone interact. energy: 1.479 local terms energy: -253.258372 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -65.637 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: 32 Temperature: 1.050000 Total energy: -768.376815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.376815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.576815 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -200.321 Base-Backbone interact. energy: -2.452 local terms energy: -233.714005 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -47.126 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -757.945255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.945255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.745255 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -190.929 Base-Backbone interact. energy: -0.990 local terms energy: -226.296546 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -46.129 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -637.940902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.940902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.940902 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -180.385 Base-Backbone interact. energy: -0.431 local terms energy: -228.582952 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -42.318 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -615.120050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.120050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520050 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -168.509 Base-Backbone interact. energy: 0.809 local terms energy: -218.490534 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -597.781229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.781229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.181229 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.699 local terms energy: -192.869835 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -38.615 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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -598.247212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647212 (E_RNA) where: Base-Base interactions energy: -324.068 where: short stacking energy: -125.534 Base-Backbone interact. energy: -0.374 local terms energy: -171.205271 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -300.886202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.886202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.286202 (E_RNA) where: Base-Base interactions energy: -132.428 where: short stacking energy: -60.134 Base-Backbone interact. energy: -1.127 local terms energy: -154.730628 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: 12.887 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -951.032410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.032410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.032410 (E_RNA) where: Base-Base interactions energy: -569.476 where: short stacking energy: -243.725 Base-Backbone interact. energy: -0.395 local terms energy: -273.160503 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -66.721 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -869.947611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.947611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.747611 (E_RNA) where: Base-Base interactions energy: -492.188 where: short stacking energy: -235.118 Base-Backbone interact. energy: -1.060 local terms energy: -270.499815 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -63.416 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: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -816.565891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.565891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.565891 (E_RNA) where: Base-Base interactions energy: -535.224 where: short stacking energy: -252.439 Base-Backbone interact. energy: -0.809 local terms energy: -280.533044 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -76.591 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -778.468076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.468076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.268076 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -192.767 Base-Backbone interact. energy: 0.381 local terms energy: -242.036574 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -47.007 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -774.289427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.289427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.089427 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -210.013 Base-Backbone interact. energy: 2.592 local terms energy: -227.896366 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: -106.200 (S_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: 33 Temperature: 1.150000 Total energy: -631.401203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.401203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.801203 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -209.605 Base-Backbone interact. energy: -0.593 local terms energy: -213.124386 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.865 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -620.954330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.954330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154330 (E_RNA) where: Base-Base interactions energy: -344.726 where: short stacking energy: -182.718 Base-Backbone interact. energy: -1.243 local terms energy: -219.185237 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -660.684381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.684381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684381 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.270 local terms energy: -186.219277 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -19.965 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: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -605.578930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.378930 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -148.740 Base-Backbone interact. energy: -2.292 local terms energy: -173.451604 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -18.048 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: 33 Temperature: 1.350000 Total energy: -279.368653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.368653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.968653 (E_RNA) where: Base-Base interactions energy: -114.933 where: short stacking energy: -73.296 Base-Backbone interact. energy: -1.648 local terms energy: -148.387546 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: 4.346 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -952.209369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.209369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.209369 (E_RNA) where: Base-Base interactions energy: -569.068 where: short stacking energy: -250.462 Base-Backbone interact. energy: -1.676 local terms energy: -273.465432 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -59.887 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: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -876.819012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.819012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.619012 (E_RNA) where: Base-Base interactions energy: -491.080 where: short stacking energy: -240.548 Base-Backbone interact. energy: -0.887 local terms energy: -278.652161 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -65.427 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -807.282181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.282181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.082181 (E_RNA) where: Base-Base interactions energy: -454.833 where: short stacking energy: -214.331 Base-Backbone interact. energy: 0.474 local terms energy: -246.722909 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -796.495944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.495944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.495944 (E_RNA) where: Base-Base interactions energy: -518.303 where: short stacking energy: -254.355 Base-Backbone interact. energy: -0.176 local terms energy: -278.017400 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -76.311 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: 34 Temperature: 1.100000 Total energy: -759.378167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.378167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.378167 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -196.327 Base-Backbone interact. energy: -0.643 local terms energy: -241.840931 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -40.322 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: 34 Temperature: 1.150000 Total energy: -612.710444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710444 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -174.981 Base-Backbone interact. energy: 1.099 local terms energy: -245.483280 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -50.646 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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -606.420426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620426 (E_RNA) where: Base-Base interactions energy: -331.791 where: short stacking energy: -173.239 Base-Backbone interact. energy: 3.815 local terms energy: -213.644153 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -646.392140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.392140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.992140 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -153.943 Base-Backbone interact. energy: -1.981 local terms energy: -185.686386 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: -104.400 (S_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: 34 Temperature: 1.300000 Total energy: -655.296214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.296214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896214 (E_RNA) where: Base-Base interactions energy: -352.062 where: short stacking energy: -141.771 Base-Backbone interact. energy: -1.276 local terms energy: -197.559095 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -293.678061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.678061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.278061 (E_RNA) where: Base-Base interactions energy: -117.781 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.288 local terms energy: -161.209035 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -13.012 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -957.847277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.847277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.647277 (E_RNA) where: Base-Base interactions energy: -576.753 where: short stacking energy: -259.470 Base-Backbone interact. energy: -1.978 local terms energy: -272.915871 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: -106.200 (S_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: 35 Temperature: 0.950000 Total energy: -896.737515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.737515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.737515 (E_RNA) where: Base-Base interactions energy: -495.736 where: short stacking energy: -246.999 Base-Backbone interact. energy: -1.220 local terms energy: -291.781213 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -73.037 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: 35 Temperature: 1.000000 Total energy: -825.173587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.173587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.173587 (E_RNA) where: Base-Base interactions energy: -470.817 where: short stacking energy: -219.686 Base-Backbone interact. energy: 1.185 local terms energy: -247.541637 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -53.588 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: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -775.392092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.392092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.392092 (E_RNA) where: Base-Base interactions energy: -492.413 where: short stacking energy: -242.512 Base-Backbone interact. energy: -0.260 local terms energy: -282.719092 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -77.954 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: 35 Temperature: 1.100000 Total energy: -754.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.696191 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -213.449 Base-Backbone interact. energy: 1.525 local terms energy: -236.691587 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -601.009860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.009860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009860 (E_RNA) where: Base-Base interactions energy: -384.422 where: short stacking energy: -173.935 Base-Backbone interact. energy: -2.714 local terms energy: -213.874331 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -595.587166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.787166 (E_RNA) where: Base-Base interactions energy: -308.206 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.870 local terms energy: -221.711057 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -664.470311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.470311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470311 (E_RNA) where: Base-Base interactions energy: -354.366 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.639 local terms energy: -201.464760 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -27.819 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -667.422862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.022862 (E_RNA) where: Base-Base interactions energy: -360.183 where: short stacking energy: -158.562 Base-Backbone interact. energy: 0.028 local terms energy: -202.868166 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -291.681082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.681082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.281082 (E_RNA) where: Base-Base interactions energy: -123.933 where: short stacking energy: -75.892 Base-Backbone interact. energy: -1.166 local terms energy: -152.181809 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: 2.212 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -943.171134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.171134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.771134 (E_RNA) where: Base-Base interactions energy: -568.197 where: short stacking energy: -246.763 Base-Backbone interact. energy: 0.480 local terms energy: -271.053825 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: -104.400 (S_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: 36 Temperature: 0.950000 Total energy: -879.332622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.332622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.132622 (E_RNA) where: Base-Base interactions energy: -515.765 where: short stacking energy: -252.153 Base-Backbone interact. energy: -0.999 local terms energy: -256.368446 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -68.974 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -825.794744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.794744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.794744 (E_RNA) where: Base-Base interactions energy: -458.502 where: short stacking energy: -202.077 Base-Backbone interact. energy: -0.973 local terms energy: -258.319675 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -55.610 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -802.445577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.445577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.445577 (E_RNA) where: Base-Base interactions energy: -509.408 where: short stacking energy: -264.055 Base-Backbone interact. energy: -0.772 local terms energy: -292.265888 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -86.486 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: 36 Temperature: 1.100000 Total energy: -770.498925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.498925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.098925 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -198.270 Base-Backbone interact. energy: 4.064 local terms energy: -245.185164 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -59.989 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -634.774008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.774008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.774008 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -208.558 Base-Backbone interact. energy: 0.933 local terms energy: -222.503246 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -52.975 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: 36 Temperature: 1.200000 Total energy: -684.866662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.866662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666662 (E_RNA) where: Base-Base interactions energy: -368.557 where: short stacking energy: -163.412 Base-Backbone interact. energy: -1.014 local terms energy: -209.095103 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -580.096773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.296773 (E_RNA) where: Base-Base interactions energy: -315.027 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.699 local terms energy: -199.570811 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -27.221 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -643.399710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.399710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799710 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -163.612 Base-Backbone interact. energy: 3.509 local terms energy: -188.508537 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -304.639611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.639611 (E_RNA) where: Base-Base interactions energy: -135.658 where: short stacking energy: -91.200 Base-Backbone interact. energy: 2.478 local terms energy: -162.460207 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -17.150 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: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -931.729689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.729689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.329689 (E_RNA) where: Base-Base interactions energy: -562.317 where: short stacking energy: -241.965 Base-Backbone interact. energy: 0.541 local terms energy: -265.553738 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: -104.400 (S_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: 37 Temperature: 0.950000 Total energy: -896.541896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.541896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.741896 (E_RNA) where: Base-Base interactions energy: -520.070 where: short stacking energy: -246.687 Base-Backbone interact. energy: 0.213 local terms energy: -275.884475 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -843.018197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.018197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.418197 (E_RNA) where: Base-Base interactions energy: -471.366 where: short stacking energy: -224.712 Base-Backbone interact. energy: -0.732 local terms energy: -268.320820 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -784.955840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.955840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.955840 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -210.527 Base-Backbone interact. energy: 0.637 local terms energy: -240.498965 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: -108.000 (S_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: 37 Temperature: 1.100000 Total energy: -754.178313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.178313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.178313 (E_RNA) where: Base-Base interactions energy: -498.688 where: short stacking energy: -247.676 Base-Backbone interact. energy: -0.578 local terms energy: -254.912451 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -720.388953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.388953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.188953 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -181.571 Base-Backbone interact. energy: -0.851 local terms energy: -207.721730 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -37.799 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -521.700517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.700517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.900517 (E_RNA) where: Base-Base interactions energy: -313.734 where: short stacking energy: -158.089 Base-Backbone interact. energy: 0.237 local terms energy: -206.403044 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -39.133 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -676.903725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.903725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703725 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.401 local terms energy: -201.809282 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -42.786 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -587.824369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.424369 (E_RNA) where: Base-Base interactions energy: -306.326 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.462 local terms energy: -203.636725 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -337.783164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.783164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.783164 (E_RNA) where: Base-Base interactions energy: -147.329 where: short stacking energy: -68.642 Base-Backbone interact. energy: -0.551 local terms energy: -153.903519 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -3.200 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -953.222339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.222339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.222339 (E_RNA) where: Base-Base interactions energy: -556.512 where: short stacking energy: -251.520 Base-Backbone interact. energy: 0.630 local terms energy: -289.340635 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -69.437 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -937.516158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.516158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.516158 (E_RNA) where: Base-Base interactions energy: -558.659 where: short stacking energy: -273.274 Base-Backbone interact. energy: -0.552 local terms energy: -270.305272 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -78.668 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -817.420657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.420657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.420657 (E_RNA) where: Base-Base interactions energy: -473.253 where: short stacking energy: -212.683 Base-Backbone interact. energy: 2.186 local terms energy: -238.353708 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -48.662 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: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -834.110846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.110846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.510846 (E_RNA) where: Base-Base interactions energy: -464.780 where: short stacking energy: -218.325 Base-Backbone interact. energy: -0.540 local terms energy: -266.190899 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: -102.600 (S_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: 38 Temperature: 1.100000 Total energy: -771.184146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.184146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.184146 (E_RNA) where: Base-Base interactions energy: -525.400 where: short stacking energy: -239.884 Base-Backbone interact. energy: -0.039 local terms energy: -245.744749 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -715.643613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.643613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.443613 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -173.451 Base-Backbone interact. energy: -1.903 local terms energy: -209.785177 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -31.134 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -719.324082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.324082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.724082 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -170.072 Base-Backbone interact. energy: -1.460 local terms energy: -217.013225 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -51.233 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -517.651387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.651387 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -153.971 Base-Backbone interact. energy: -2.143 local terms energy: -207.307362 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -608.696572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296572 (E_RNA) where: Base-Base interactions energy: -328.537 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.340 local terms energy: -202.419648 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -392.410979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.410979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.810979 (E_RNA) where: Base-Base interactions energy: -173.879 where: short stacking energy: -102.778 Base-Backbone interact. energy: -0.918 local terms energy: -178.013659 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -946.039437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.039437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.039437 (E_RNA) where: Base-Base interactions energy: -568.060 where: short stacking energy: -249.295 Base-Backbone interact. energy: -1.376 local terms energy: -268.603734 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -62.068 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: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -950.409796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.409796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.409796 (E_RNA) where: Base-Base interactions energy: -566.633 where: short stacking energy: -266.142 Base-Backbone interact. energy: 1.790 local terms energy: -277.566487 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -80.127 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -811.792328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.792328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.792328 (E_RNA) where: Base-Base interactions energy: -455.229 where: short stacking energy: -200.109 Base-Backbone interact. energy: -1.908 local terms energy: -246.655214 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -53.804 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -761.751626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.751626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.751626 (E_RNA) where: Base-Base interactions energy: -504.597 where: short stacking energy: -237.290 Base-Backbone interact. energy: -0.552 local terms energy: -256.602239 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -65.181 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: 39 Temperature: 1.100000 Total energy: -780.063135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.063135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.263135 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -216.982 Base-Backbone interact. energy: 0.339 local terms energy: -236.582385 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -54.114 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -752.159102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.159102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.959102 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -186.472 Base-Backbone interact. energy: 1.854 local terms energy: -243.177598 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -29.903 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -706.858404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.858404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858404 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -178.832 Base-Backbone interact. energy: -0.740 local terms energy: -209.376678 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -39.747 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -640.540685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.540685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140685 (E_RNA) where: Base-Base interactions energy: -341.472 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.538 local terms energy: -221.131091 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -45.607 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: 39 Temperature: 1.300000 Total energy: -473.897781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.897781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.897781 (E_RNA) where: Base-Base interactions energy: -283.264 where: short stacking energy: -143.944 Base-Backbone interact. energy: -1.358 local terms energy: -189.275807 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -29.601 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -376.509368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.509368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.109368 (E_RNA) where: Base-Base interactions energy: -180.819 where: short stacking energy: -92.181 Base-Backbone interact. energy: -1.072 local terms energy: -153.217808 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -5.687 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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -965.887978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.887978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.487978 (E_RNA) where: Base-Base interactions energy: -562.005 where: short stacking energy: -269.098 Base-Backbone interact. energy: -2.990 local terms energy: -296.493100 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -929.846111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.846111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.646111 (E_RNA) where: Base-Base interactions energy: -540.400 where: short stacking energy: -252.498 Base-Backbone interact. energy: 2.235 local terms energy: -285.480938 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -65.644 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -792.400919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.400919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.400919 (E_RNA) where: Base-Base interactions energy: -522.605 where: short stacking energy: -263.621 Base-Backbone interact. energy: -0.255 local terms energy: -269.541150 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -73.868 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -791.807367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.807367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.607367 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -198.949 Base-Backbone interact. energy: -3.068 local terms energy: -242.067635 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -43.420 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -780.041091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.041091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.841091 (E_RNA) where: Base-Base interactions energy: -447.750 where: short stacking energy: -218.838 Base-Backbone interact. energy: -0.796 local terms energy: -234.295077 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -59.393 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: 40 Temperature: 1.150000 Total energy: -762.228130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.228130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.228130 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -194.817 Base-Backbone interact. energy: -0.846 local terms energy: -226.975165 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -44.858 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -705.927141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.927141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.727141 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -171.963 Base-Backbone interact. energy: 1.923 local terms energy: -200.449778 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -593.851970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.451970 (E_RNA) where: Base-Base interactions energy: -316.609 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.898 local terms energy: -198.944969 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -395.535621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.335621 (E_RNA) where: Base-Base interactions energy: -178.766 where: short stacking energy: -99.081 Base-Backbone interact. energy: 0.902 local terms energy: -165.471435 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -5.972 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -311.373212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.373212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.573212 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -81.236 Base-Backbone interact. energy: 0.876 local terms energy: -161.867899 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -3.623 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: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -975.305668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.305668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.105668 (E_RNA) where: Base-Base interactions energy: -577.565 where: short stacking energy: -270.652 Base-Backbone interact. energy: -0.548 local terms energy: -290.992034 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -73.795 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -948.931266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.931266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.731266 (E_RNA) where: Base-Base interactions energy: -574.181 where: short stacking energy: -260.630 Base-Backbone interact. energy: -2.032 local terms energy: -266.517874 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -71.125 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -794.604982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.604982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.604982 (E_RNA) where: Base-Base interactions energy: -518.391 where: short stacking energy: -243.268 Base-Backbone interact. energy: -0.099 local terms energy: -276.115054 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -70.640 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -779.627819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.627819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.627819 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -183.930 Base-Backbone interact. energy: -0.963 local terms energy: -229.234938 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -38.375 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: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -806.398244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.398244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.198244 (E_RNA) where: Base-Base interactions energy: -451.020 where: short stacking energy: -208.278 Base-Backbone interact. energy: 0.895 local terms energy: -250.073037 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -56.265 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -751.185045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.185045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.985045 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -202.049 Base-Backbone interact. energy: -1.615 local terms energy: -228.826616 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -51.957 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -736.376104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.376104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.976104 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -190.587 Base-Backbone interact. energy: -1.079 local terms energy: -207.205930 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -614.950501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.950501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.750501 (E_RNA) where: Base-Base interactions energy: -338.318 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.462 local terms energy: -196.970779 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -32.107 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: 41 Temperature: 1.300000 Total energy: -407.879184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.879184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.079184 (E_RNA) where: Base-Base interactions energy: -190.851 where: short stacking energy: -97.134 Base-Backbone interact. energy: 2.997 local terms energy: -173.225140 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -289.196534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.196534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.796534 (E_RNA) where: Base-Base interactions energy: -126.069 where: short stacking energy: -67.575 Base-Backbone interact. energy: 2.424 local terms energy: -151.151403 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -0.200 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: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -968.274531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.274531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.274531 (E_RNA) where: Base-Base interactions energy: -569.542 where: short stacking energy: -277.672 Base-Backbone interact. energy: -2.574 local terms energy: -288.159073 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -83.942 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -941.875260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.875260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.675260 (E_RNA) where: Base-Base interactions energy: -559.388 where: short stacking energy: -241.661 Base-Backbone interact. energy: 3.492 local terms energy: -279.778372 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -60.569 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -835.881968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.881968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.881968 (E_RNA) where: Base-Base interactions energy: -463.017 where: short stacking energy: -218.310 Base-Backbone interact. energy: -1.396 local terms energy: -263.469663 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -55.866 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -770.302016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.302016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.302016 (E_RNA) where: Base-Base interactions energy: -495.794 where: short stacking energy: -236.631 Base-Backbone interact. energy: 0.004 local terms energy: -274.512233 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -71.920 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: 42 Temperature: 1.100000 Total energy: -790.982457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.982457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.382457 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -201.155 Base-Backbone interact. energy: 0.091 local terms energy: -250.419421 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -739.859167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.859167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.659167 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -191.592 Base-Backbone interact. energy: -1.068 local terms energy: -213.042720 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -53.628 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -662.606356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.606356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006356 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.007 local terms energy: -208.526774 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. 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: -613.887683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.887683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487683 (E_RNA) where: Base-Base interactions energy: -310.240 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.956 local terms energy: -225.291100 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -458.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.932815 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.472 local terms energy: -174.430046 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -14.781 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: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -384.117251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.117251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.717251 (E_RNA) where: Base-Base interactions energy: -187.423 where: short stacking energy: -99.249 Base-Backbone interact. energy: -0.405 local terms energy: -145.888552 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -975.449413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.449413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.449413 (E_RNA) where: Base-Base interactions energy: -570.786 where: short stacking energy: -284.532 Base-Backbone interact. energy: 0.199 local terms energy: -296.861930 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -82.441 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -916.382497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.382497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.982497 (E_RNA) where: Base-Base interactions energy: -546.392 where: short stacking energy: -238.865 Base-Backbone interact. energy: -0.310 local terms energy: -265.280897 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -59.053 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -836.020404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.020404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.820404 (E_RNA) where: Base-Base interactions energy: -471.828 where: short stacking energy: -224.319 Base-Backbone interact. energy: -1.398 local terms energy: -256.595014 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -57.388 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: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -783.776426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.776426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.776426 (E_RNA) where: Base-Base interactions energy: -507.589 where: short stacking energy: -263.685 Base-Backbone interact. energy: -0.636 local terms energy: -275.550741 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -84.276 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: 43 Temperature: 1.100000 Total energy: -782.135977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.135977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.535977 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -208.378 Base-Backbone interact. energy: -0.554 local terms energy: -244.557055 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -60.568 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -740.114234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.114234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.514234 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -192.150 Base-Backbone interact. energy: -0.754 local terms energy: -232.111109 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -694.377275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.377275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177275 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -160.698 Base-Backbone interact. energy: -2.106 local terms energy: -206.050871 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -36.811 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -600.999133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.999133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.599133 (E_RNA) where: Base-Base interactions energy: -310.755 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.325 local terms energy: -212.519185 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -477.492598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.492598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.692598 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -107.464 Base-Backbone interact. energy: 2.975 local terms energy: -181.135175 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -12.485 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -416.916938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.916938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.516938 (E_RNA) where: Base-Base interactions energy: -207.111 where: short stacking energy: -89.409 Base-Backbone interact. energy: -0.918 local terms energy: -149.487318 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -966.219680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.219680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.019680 (E_RNA) where: Base-Base interactions energy: -561.297 where: short stacking energy: -279.501 Base-Backbone interact. energy: -1.082 local terms energy: -297.641056 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -82.521 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: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -913.927279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.927279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.927279 (E_RNA) where: Base-Base interactions energy: -527.462 where: short stacking energy: -234.510 Base-Backbone interact. energy: -0.705 local terms energy: -277.760623 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -56.893 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -866.941949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.941949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.941949 (E_RNA) where: Base-Base interactions energy: -491.922 where: short stacking energy: -219.359 Base-Backbone interact. energy: -0.984 local terms energy: -266.035987 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -56.422 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -784.796161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.796161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.796161 (E_RNA) where: Base-Base interactions energy: -524.922 where: short stacking energy: -259.070 Base-Backbone interact. energy: -0.203 local terms energy: -259.671443 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -74.862 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: 44 Temperature: 1.100000 Total energy: -778.584812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.584812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.984812 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -197.689 Base-Backbone interact. energy: -0.919 local terms energy: -243.989378 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -754.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.872746 (E_RNA) where: Base-Base interactions energy: -405.943 where: short stacking energy: -182.665 Base-Backbone interact. energy: -0.782 local terms energy: -241.147451 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -33.403 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -708.962124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.962124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.762124 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -173.036 Base-Backbone interact. energy: 1.096 local terms energy: -224.436489 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -52.546 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -568.750806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.750806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.750806 (E_RNA) where: Base-Base interactions energy: -294.682 where: short stacking energy: -138.418 Base-Backbone interact. energy: -2.074 local terms energy: -199.995292 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -504.962152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.962152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.362152 (E_RNA) where: Base-Base interactions energy: -263.824 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.811 local terms energy: -164.727812 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -13.521 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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -432.215332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.215332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.415332 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -100.709 Base-Backbone interact. energy: 1.053 local terms energy: -167.594578 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -972.601970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.601970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.601970 (E_RNA) where: Base-Base interactions energy: -573.095 where: short stacking energy: -283.597 Base-Backbone interact. energy: 0.338 local terms energy: -291.845285 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -77.258 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: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -911.147116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.147116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.747116 (E_RNA) where: Base-Base interactions energy: -540.659 where: short stacking energy: -241.253 Base-Backbone interact. energy: 0.237 local terms energy: -266.325627 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -846.846415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.846415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.446415 (E_RNA) where: Base-Base interactions energy: -486.507 where: short stacking energy: -222.753 Base-Backbone interact. energy: -0.407 local terms energy: -255.532596 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -58.273 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -824.249058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.249058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.049058 (E_RNA) where: Base-Base interactions energy: -480.356 where: short stacking energy: -222.041 Base-Backbone interact. energy: -0.283 local terms energy: -237.409750 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -55.915 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -752.772064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.772064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.772064 (E_RNA) where: Base-Base interactions energy: -480.925 where: short stacking energy: -241.808 Base-Backbone interact. energy: -0.116 local terms energy: -271.731049 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -767.856753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.856753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.856753 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -200.139 Base-Backbone interact. energy: -0.127 local terms energy: -230.439505 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -45.627 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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -703.051465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.051465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851465 (E_RNA) where: Base-Base interactions energy: -380.836 where: short stacking energy: -180.866 Base-Backbone interact. energy: -0.193 local terms energy: -215.822853 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -40.319 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -589.612735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.212735 (E_RNA) where: Base-Base interactions energy: -309.001 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.902 local terms energy: -202.309254 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -500.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.776186 (E_RNA) where: Base-Base interactions energy: -259.859 where: short stacking energy: -134.449 Base-Backbone interact. energy: -1.846 local terms energy: -178.071112 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -20.823 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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -436.642242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.642242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.242242 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.977 local terms energy: -187.100145 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -969.332899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.332899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.332899 (E_RNA) where: Base-Base interactions energy: -566.551 where: short stacking energy: -263.887 Base-Backbone interact. energy: -2.194 local terms energy: -292.587642 where: bonds (distance) C4'-P energy: -63.993 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -73.631 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -926.352699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.352699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.352699 (E_RNA) where: Base-Base interactions energy: -549.148 where: short stacking energy: -251.664 Base-Backbone interact. energy: -0.795 local terms energy: -268.409561 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -64.784 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -844.415472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.415472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.215472 (E_RNA) where: Base-Base interactions energy: -498.028 where: short stacking energy: -226.931 Base-Backbone interact. energy: -0.822 local terms energy: -239.365681 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -37.212 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -838.902984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.902984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.702984 (E_RNA) where: Base-Base interactions energy: -468.488 where: short stacking energy: -232.174 Base-Backbone interact. energy: 0.636 local terms energy: -264.851435 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -46.385 tors. eta vs tors. theta energy: -67.622 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -772.743860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.743860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.743860 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -202.834 Base-Backbone interact. energy: -2.654 local terms energy: -231.722840 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: -108.000 (S_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: -727.626588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.626588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.626588 (E_RNA) where: Base-Base interactions energy: -495.338 where: short stacking energy: -221.171 Base-Backbone interact. energy: -0.380 local terms energy: -231.908045 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -64.018 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: 46 Temperature: 1.200000 Total energy: -720.963258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.963258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.963258 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -182.698 Base-Backbone interact. energy: -0.772 local terms energy: -218.643509 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -42.011 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -569.668280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.268280 (E_RNA) where: Base-Base interactions energy: -305.209 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.619 local terms energy: -186.440735 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -516.080460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.080460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.080460 (E_RNA) where: Base-Base interactions energy: -248.370 where: short stacking energy: -118.857 Base-Backbone interact. energy: -1.161 local terms energy: -185.550089 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -14.004 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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -447.133292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.133292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.333292 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.711 local terms energy: -159.073682 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -971.474972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.474972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.274972 (E_RNA) where: Base-Base interactions energy: -578.117 where: short stacking energy: -284.131 Base-Backbone interact. energy: -1.037 local terms energy: -286.121019 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -83.961 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -945.185569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.185569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.785569 (E_RNA) where: Base-Base interactions energy: -569.869 where: short stacking energy: -260.924 Base-Backbone interact. energy: 0.109 local terms energy: -271.024712 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -862.217586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.217586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.217586 (E_RNA) where: Base-Base interactions energy: -502.035 where: short stacking energy: -210.961 Base-Backbone interact. energy: -0.180 local terms energy: -252.001944 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -54.646 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -830.768909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.768909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.368909 (E_RNA) where: Base-Base interactions energy: -486.599 where: short stacking energy: -220.008 Base-Backbone interact. energy: -0.799 local terms energy: -238.970765 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -56.912 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -760.415755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.415755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.215755 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -191.194 Base-Backbone interact. energy: -0.461 local terms energy: -229.021720 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -45.376 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -751.675351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.675351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.275351 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -204.437 Base-Backbone interact. energy: -0.593 local terms energy: -225.150448 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: -104.400 (S_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: 47 Temperature: 1.200000 Total energy: -699.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.172279 (E_RNA) where: Base-Base interactions energy: -454.914 where: short stacking energy: -212.709 Base-Backbone interact. energy: 1.270 local terms energy: -245.528578 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -62.808 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: 47 Temperature: 1.250000 Total energy: -576.492796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.492796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.092796 (E_RNA) where: Base-Base interactions energy: -302.062 where: short stacking energy: -153.743 Base-Backbone interact. energy: 2.484 local terms energy: -199.513996 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -572.714108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.714108 (E_RNA) where: Base-Base interactions energy: -306.008 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.756 local terms energy: -175.950203 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -15.286 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -469.198910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.198910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.598910 (E_RNA) where: Base-Base interactions energy: -234.255 where: short stacking energy: -121.164 Base-Backbone interact. energy: 0.195 local terms energy: -177.538910 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -978.070292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.070292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.070292 (E_RNA) where: Base-Base interactions energy: -579.475 where: short stacking energy: -282.065 Base-Backbone interact. energy: 0.420 local terms energy: -291.015871 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -32.529 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -929.714921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.714921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.514921 (E_RNA) where: Base-Base interactions energy: -548.875 where: short stacking energy: -255.305 Base-Backbone interact. energy: 2.600 local terms energy: -277.239969 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -72.570 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -845.052866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.052866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.052866 (E_RNA) where: Base-Base interactions energy: -473.996 where: short stacking energy: -214.439 Base-Backbone interact. energy: -2.053 local terms energy: -261.002938 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -52.737 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -828.974907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.974907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.774907 (E_RNA) where: Base-Base interactions energy: -482.688 where: short stacking energy: -210.188 Base-Backbone interact. energy: -1.953 local terms energy: -238.133812 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -45.776 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: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -742.621855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.621855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.221855 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -172.017 Base-Backbone interact. energy: -2.767 local terms energy: -237.408204 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -37.500 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -774.155733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.155733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.355733 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -196.879 Base-Backbone interact. energy: 0.407 local terms energy: -245.471077 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -49.492 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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -693.483185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.483185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.483185 (E_RNA) where: Base-Base interactions energy: -456.122 where: short stacking energy: -217.500 Base-Backbone interact. energy: -0.556 local terms energy: -236.805187 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -54.988 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: 48 Temperature: 1.250000 Total energy: -580.609915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.209915 (E_RNA) where: Base-Base interactions energy: -317.633 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.466 local terms energy: -185.111058 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -608.257975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.257975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.057975 (E_RNA) where: Base-Base interactions energy: -328.014 where: short stacking energy: -149.007 Base-Backbone interact. energy: -1.119 local terms energy: -190.925189 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -553.481994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281994 (E_RNA) where: Base-Base interactions energy: -305.527 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.107 local terms energy: -168.648200 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -25.576 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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -971.703335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.703335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.303335 (E_RNA) where: Base-Base interactions energy: -559.040 where: short stacking energy: -286.799 Base-Backbone interact. energy: -1.832 local terms energy: -306.431869 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -86.209 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -933.176473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.176473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.976473 (E_RNA) where: Base-Base interactions energy: -541.842 where: short stacking energy: -246.512 Base-Backbone interact. energy: -1.034 local terms energy: -284.101401 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -68.890 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -823.843055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.843055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.643055 (E_RNA) where: Base-Base interactions energy: -484.574 where: short stacking energy: -223.727 Base-Backbone interact. energy: -2.175 local terms energy: -230.893544 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -45.473 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -822.376411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.376411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.376411 (E_RNA) where: Base-Base interactions energy: -466.422 where: short stacking energy: -205.177 Base-Backbone interact. energy: 1.820 local terms energy: -249.774580 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -52.762 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -785.458973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.458973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.458973 (E_RNA) where: Base-Base interactions energy: -439.752 where: short stacking energy: -216.609 Base-Backbone interact. energy: -0.502 local terms energy: -237.205357 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -60.417 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -762.871187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.871187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.671187 (E_RNA) where: Base-Base interactions energy: -453.558 where: short stacking energy: -165.763 Base-Backbone interact. energy: 2.107 local terms energy: -205.219759 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -35.541 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -654.356102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.356102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.356102 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -201.663 Base-Backbone interact. energy: 0.185 local terms energy: -226.726716 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -597.757180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.557180 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -121.564 Base-Backbone interact. energy: 0.250 local terms energy: -196.157522 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -555.740413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.340413 (E_RNA) where: Base-Base interactions energy: -285.859 where: short stacking energy: -141.254 Base-Backbone interact. energy: 2.326 local terms energy: -194.807472 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -20.954 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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -555.664541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.464541 (E_RNA) where: Base-Base interactions energy: -288.918 where: short stacking energy: -140.896 Base-Backbone interact. energy: -1.318 local terms energy: -186.228386 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -32.733 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: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -989.137249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.137249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.137249 (E_RNA) where: Base-Base interactions energy: -585.671 where: short stacking energy: -279.225 Base-Backbone interact. energy: -0.952 local terms energy: -294.513984 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -84.234 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -940.463478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.263478 (E_RNA) where: Base-Base interactions energy: -545.009 where: short stacking energy: -253.606 Base-Backbone interact. energy: -0.555 local terms energy: -288.699646 where: bonds (distance) C4'-P energy: -54.088 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -76.313 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -851.878537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.878537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.478537 (E_RNA) where: Base-Base interactions energy: -482.802 where: short stacking energy: -226.873 Base-Backbone interact. energy: -0.386 local terms energy: -264.290504 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -64.363 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -784.443910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.443910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.043910 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -188.157 Base-Backbone interact. energy: -1.581 local terms energy: -239.114951 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -768.759537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.759537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.759537 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -211.715 Base-Backbone interact. energy: -0.365 local terms energy: -228.690303 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -50.223 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -731.664990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.664990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.664990 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -190.382 Base-Backbone interact. energy: 0.113 local terms energy: -198.307992 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -44.406 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: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -638.866563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.866563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.466563 (E_RNA) where: Base-Base interactions energy: -336.902 where: short stacking energy: -138.639 Base-Backbone interact. energy: 1.068 local terms energy: -198.631856 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: -104.400 (S_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: 50 Temperature: 1.250000 Total energy: -583.083222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083222 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -174.880 Base-Backbone interact. energy: 0.020 local terms energy: -197.792457 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.139 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -563.264872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.264872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.864872 (E_RNA) where: Base-Base interactions energy: -305.520 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.768 local terms energy: -179.576303 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -19.362 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -523.573714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.573714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.373714 (E_RNA) where: Base-Base interactions energy: -272.985 where: short stacking energy: -118.093 Base-Backbone interact. energy: 2.034 local terms energy: -173.422577 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -17.374 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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -970.741355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.741355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.541355 (E_RNA) where: Base-Base interactions energy: -582.424 where: short stacking energy: -291.266 Base-Backbone interact. energy: 0.281 local terms energy: -282.398270 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -85.656 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -955.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.308125 (E_RNA) where: Base-Base interactions energy: -560.242 where: short stacking energy: -265.432 Base-Backbone interact. energy: -0.738 local terms energy: -288.327357 where: bonds (distance) C4'-P energy: -60.698 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -71.133 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -862.076950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.076950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.076950 (E_RNA) where: Base-Base interactions energy: -492.258 where: short stacking energy: -218.771 Base-Backbone interact. energy: -3.140 local terms energy: -258.678875 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -62.898 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -785.268336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.268336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.268336 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -202.724 Base-Backbone interact. energy: 0.163 local terms energy: -250.942568 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -59.117 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -772.649625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.649625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.449625 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -207.307 Base-Backbone interact. energy: -0.394 local terms energy: -230.023062 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -46.716 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -787.090532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.090532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.690532 (E_RNA) where: Base-Base interactions energy: -450.505 where: short stacking energy: -202.879 Base-Backbone interact. energy: 0.237 local terms energy: -232.422201 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -626.757090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.757090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.957090 (E_RNA) where: Base-Base interactions energy: -326.727 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.629 local terms energy: -207.600817 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -590.024679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624679 (E_RNA) where: Base-Base interactions energy: -322.517 where: short stacking energy: -145.281 Base-Backbone interact. energy: -1.591 local terms energy: -188.516876 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -22.871 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: 51 Temperature: 1.300000 Total energy: -504.809126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.809126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.809126 (E_RNA) where: Base-Base interactions energy: -324.725 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.075 local terms energy: -180.008648 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -40.690 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: 51 Temperature: 1.350000 Total energy: -520.307892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.307892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.107892 (E_RNA) where: Base-Base interactions energy: -272.603 where: short stacking energy: -117.579 Base-Backbone interact. energy: 1.729 local terms energy: -170.233903 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -20.646 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: 52 Temperature: 0.900000 Total energy: -960.652682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.652682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.652682 (E_RNA) where: Base-Base interactions energy: -566.338 where: short stacking energy: -267.958 Base-Backbone interact. energy: -0.048 local terms energy: -286.267455 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -71.335 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -964.294468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.294468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.294468 (E_RNA) where: Base-Base interactions energy: -567.977 where: short stacking energy: -276.250 Base-Backbone interact. energy: 0.402 local terms energy: -288.719067 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -87.335 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -855.798410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.798410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.598410 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -234.558 Base-Backbone interact. energy: -0.789 local terms energy: -262.230133 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -66.645 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -801.822205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.822205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.822205 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -188.090 Base-Backbone interact. energy: 0.854 local terms energy: -258.487518 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -55.797 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -801.096258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.096258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.696258 (E_RNA) where: Base-Base interactions energy: -476.241 where: short stacking energy: -203.336 Base-Backbone interact. energy: -1.465 local terms energy: -218.990017 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -54.665 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -748.425738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.425738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.225738 (E_RNA) where: Base-Base interactions energy: -419.467 where: short stacking energy: -207.299 Base-Backbone interact. energy: -0.326 local terms energy: -222.433154 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -48.151 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -633.681310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.681310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081310 (E_RNA) where: Base-Base interactions energy: -330.321 where: short stacking energy: -140.832 Base-Backbone interact. energy: -1.386 local terms energy: -208.374523 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -584.203714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.003714 (E_RNA) where: Base-Base interactions energy: -303.066 where: short stacking energy: -149.758 Base-Backbone interact. energy: -1.155 local terms energy: -200.782159 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -27.359 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: 52 Temperature: 1.300000 Total energy: -545.450116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.250116 (E_RNA) where: Base-Base interactions energy: -296.068 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.114 local terms energy: -170.067831 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -19.087 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: 52 Temperature: 1.350000 Total energy: -377.689025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.689025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.689025 (E_RNA) where: Base-Base interactions energy: -202.428 where: short stacking energy: -106.339 Base-Backbone interact. energy: 2.442 local terms energy: -177.702898 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -25.856 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: 53 Temperature: 0.900000 Total energy: -946.377945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.377945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.377945 (E_RNA) where: Base-Base interactions energy: -561.642 where: short stacking energy: -267.368 Base-Backbone interact. energy: -1.501 local terms energy: -275.234385 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -71.216 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -968.204663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.204663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.204663 (E_RNA) where: Base-Base interactions energy: -560.983 where: short stacking energy: -270.925 Base-Backbone interact. energy: -1.051 local terms energy: -298.170870 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -80.820 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -868.242612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.242612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.842612 (E_RNA) where: Base-Base interactions energy: -488.063 where: short stacking energy: -229.821 Base-Backbone interact. energy: 3.747 local terms energy: -279.526166 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -825.472738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.472738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.472738 (E_RNA) where: Base-Base interactions energy: -463.710 where: short stacking energy: -213.380 Base-Backbone interact. energy: 2.914 local terms energy: -256.676645 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -49.514 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -791.345962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.345962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.745962 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -210.563 Base-Backbone interact. energy: 0.888 local terms energy: -255.612984 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -744.107341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.107341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.107341 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -186.571 Base-Backbone interact. energy: 0.694 local terms energy: -224.879195 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -42.613 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -622.813997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.813997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.013997 (E_RNA) where: Base-Base interactions energy: -306.402 where: short stacking energy: -136.293 Base-Backbone interact. energy: 0.002 local terms energy: -215.613872 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -32.685 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: 53 Temperature: 1.250000 Total energy: -582.687053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.287053 (E_RNA) where: Base-Base interactions energy: -321.171 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.636 local terms energy: -183.480026 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -20.503 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: 53 Temperature: 1.300000 Total energy: -566.402276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.402276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202276 (E_RNA) where: Base-Base interactions energy: -294.357 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.330 local terms energy: -192.515410 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -32.943 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -406.705761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.705761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.905761 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -128.073 Base-Backbone interact. energy: 1.600 local terms energy: -172.204340 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -17.239 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: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -945.810561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.810561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.810561 (E_RNA) where: Base-Base interactions energy: -565.281 where: short stacking energy: -252.549 Base-Backbone interact. energy: 1.131 local terms energy: -273.660049 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -68.210 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: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -959.156548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.156548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.156548 (E_RNA) where: Base-Base interactions energy: -556.982 where: short stacking energy: -261.510 Base-Backbone interact. energy: -0.564 local terms energy: -293.610511 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -853.399812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.399812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.399812 (E_RNA) where: Base-Base interactions energy: -487.328 where: short stacking energy: -229.054 Base-Backbone interact. energy: -0.734 local terms energy: -257.337894 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -53.830 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -847.844278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.844278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.844278 (E_RNA) where: Base-Base interactions energy: -481.771 where: short stacking energy: -219.886 Base-Backbone interact. energy: 1.014 local terms energy: -259.087836 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -58.352 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -828.398139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.398139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.998139 (E_RNA) where: Base-Base interactions energy: -477.170 where: short stacking energy: -227.685 Base-Backbone interact. energy: -0.314 local terms energy: -246.514471 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -58.954 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -716.609946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.609946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409946 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -178.995 Base-Backbone interact. energy: -0.939 local terms energy: -221.755256 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -30.708 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: 54 Temperature: 1.200000 Total energy: -680.791838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.791838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791838 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -168.780 Base-Backbone interact. energy: -1.591 local terms energy: -223.996085 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -598.777543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.777543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377543 (E_RNA) where: Base-Base interactions energy: -305.027 where: short stacking energy: -140.368 Base-Backbone interact. energy: 0.176 local terms energy: -216.526227 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -32.003 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: 54 Temperature: 1.300000 Total energy: -434.269475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.269475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.269475 (E_RNA) where: Base-Base interactions energy: -251.121 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.336 local terms energy: -182.812660 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -546.042119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.042119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.442119 (E_RNA) where: Base-Base interactions energy: -288.436 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.501 local terms energy: -181.504518 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -18.138 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: 55 Temperature: 0.900000 Total energy: -953.162068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.162068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.762068 (E_RNA) where: Base-Base interactions energy: -566.327 where: short stacking energy: -242.492 Base-Backbone interact. energy: 0.881 local terms energy: -283.315743 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -64.513 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -942.729572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.729572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.729572 (E_RNA) where: Base-Base interactions energy: -540.059 where: short stacking energy: -256.387 Base-Backbone interact. energy: -1.964 local terms energy: -292.706783 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -80.171 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -858.006176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.006176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.806176 (E_RNA) where: Base-Base interactions energy: -495.117 where: short stacking energy: -218.137 Base-Backbone interact. energy: -0.046 local terms energy: -256.643913 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -49.162 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: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -855.195956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.195956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.995956 (E_RNA) where: Base-Base interactions energy: -500.544 where: short stacking energy: -250.512 Base-Backbone interact. energy: -0.544 local terms energy: -247.908242 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -60.754 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -67.755 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -773.268693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.268693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.868693 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -190.669 Base-Backbone interact. energy: -1.410 local terms energy: -244.497540 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: -104.400 (S_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: 55 Temperature: 1.150000 Total energy: -713.774616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.774616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.774616 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -186.486 Base-Backbone interact. energy: -1.787 local terms energy: -214.501358 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -41.234 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -693.973992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.973992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373992 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -168.471 Base-Backbone interact. energy: -1.415 local terms energy: -211.653716 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -589.743580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543580 (E_RNA) where: Base-Base interactions energy: -320.750 where: short stacking energy: -168.404 Base-Backbone interact. energy: 0.139 local terms energy: -189.933098 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -400.396366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.396366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.396366 (E_RNA) where: Base-Base interactions energy: -205.597 where: short stacking energy: -117.993 Base-Backbone interact. energy: -1.589 local terms energy: -193.209494 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -546.603054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.803054 (E_RNA) where: Base-Base interactions energy: -277.306 where: short stacking energy: -131.142 Base-Backbone interact. energy: -1.567 local terms energy: -193.929423 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -977.670465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.670465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.670465 (E_RNA) where: Base-Base interactions energy: -563.833 where: short stacking energy: -269.840 Base-Backbone interact. energy: -0.095 local terms energy: -305.742603 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -86.168 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -927.034863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.034863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.834863 (E_RNA) where: Base-Base interactions energy: -562.508 where: short stacking energy: -251.525 Base-Backbone interact. energy: -0.784 local terms energy: -257.543090 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -38.439 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: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -866.202688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.202688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.002688 (E_RNA) where: Base-Base interactions energy: -492.843 where: short stacking energy: -224.416 Base-Backbone interact. energy: -1.307 local terms energy: -265.851996 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -66.460 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -838.621450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.621450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.421450 (E_RNA) where: Base-Base interactions energy: -482.151 where: short stacking energy: -222.237 Base-Backbone interact. energy: -0.498 local terms energy: -249.772013 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: -106.200 (S_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: 56 Temperature: 1.100000 Total energy: -767.905432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.905432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.305432 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -208.327 Base-Backbone interact. energy: 0.285 local terms energy: -232.029669 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -53.615 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -747.781070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.781070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.381070 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -188.366 Base-Backbone interact. energy: -0.686 local terms energy: -239.896545 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -42.995 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -624.798790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.798790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.398790 (E_RNA) where: Base-Base interactions energy: -340.802 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.208 local terms energy: -206.389499 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -37.499 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -650.605588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.605588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205588 (E_RNA) where: Base-Base interactions energy: -358.804 where: short stacking energy: -148.814 Base-Backbone interact. energy: -1.819 local terms energy: -194.582216 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -28.655 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: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -555.862325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.462325 (E_RNA) where: Base-Base interactions energy: -305.071 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.675 local terms energy: -172.716326 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -29.124 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: 56 Temperature: 1.350000 Total energy: -365.776484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.776484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.776484 (E_RNA) where: Base-Base interactions energy: -194.566 where: short stacking energy: -119.915 Base-Backbone interact. energy: 2.814 local terms energy: -174.025291 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -22.075 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: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -972.583580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.583580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.383580 (E_RNA) where: Base-Base interactions energy: -556.253 where: short stacking energy: -265.058 Base-Backbone interact. energy: -3.041 local terms energy: -307.088915 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -85.390 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -907.546152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.546152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.546152 (E_RNA) where: Base-Base interactions energy: -544.743 where: short stacking energy: -253.527 Base-Backbone interact. energy: -0.572 local terms energy: -254.231559 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -64.644 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -891.036306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.036306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.836306 (E_RNA) where: Base-Base interactions energy: -516.979 where: short stacking energy: -228.340 Base-Backbone interact. energy: 1.077 local terms energy: -268.935095 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -68.550 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -845.197263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.197263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.197263 (E_RNA) where: Base-Base interactions energy: -474.822 where: short stacking energy: -227.571 Base-Backbone interact. energy: -0.415 local terms energy: -261.960045 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -33.422 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -776.562869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.562869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.762869 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -210.445 Base-Backbone interact. energy: 2.453 local terms energy: -254.355616 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -49.822 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -747.393957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.393957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.393957 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -190.319 Base-Backbone interact. energy: -1.014 local terms energy: -223.273998 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -43.768 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -646.531236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.531236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131236 (E_RNA) where: Base-Base interactions energy: -339.977 where: short stacking energy: -155.732 Base-Backbone interact. energy: 2.540 local terms energy: -231.694225 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -36.129 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -653.919815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.919815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319815 (E_RNA) where: Base-Base interactions energy: -350.534 where: short stacking energy: -151.875 Base-Backbone interact. energy: 0.407 local terms energy: -201.192481 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -26.689 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -541.112148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.112148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.912148 (E_RNA) where: Base-Base interactions energy: -281.741 where: short stacking energy: -130.503 Base-Backbone interact. energy: 4.701 local terms energy: -184.871623 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -29.457 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: 57 Temperature: 1.350000 Total energy: -412.030987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.030987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.630987 (E_RNA) where: Base-Base interactions energy: -229.977 where: short stacking energy: -111.813 Base-Backbone interact. energy: 2.302 local terms energy: -178.956084 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -17.226 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -970.450236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.450236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.450236 (E_RNA) where: Base-Base interactions energy: -571.525 where: short stacking energy: -259.305 Base-Backbone interact. energy: -0.768 local terms energy: -290.157377 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -78.049 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -927.712161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.712161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.512161 (E_RNA) where: Base-Base interactions energy: -554.276 where: short stacking energy: -232.289 Base-Backbone interact. energy: -2.469 local terms energy: -264.767122 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -60.605 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -913.886226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.886226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.686226 (E_RNA) where: Base-Base interactions energy: -525.379 where: short stacking energy: -269.415 Base-Backbone interact. energy: -0.336 local terms energy: -281.970702 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -80.308 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: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -818.207285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.207285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.207285 (E_RNA) where: Base-Base interactions energy: -451.569 where: short stacking energy: -203.322 Base-Backbone interact. energy: -0.438 local terms energy: -258.201194 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -60.052 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -783.353668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.353668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.153668 (E_RNA) where: Base-Base interactions energy: -457.736 where: short stacking energy: -210.547 Base-Backbone interact. energy: 3.402 local terms energy: -222.819066 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: -106.200 (S_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: 58 Temperature: 1.150000 Total energy: -742.705497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.705497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.705497 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -181.274 Base-Backbone interact. energy: -2.706 local terms energy: -223.677520 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -35.608 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -666.130779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.130779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130779 (E_RNA) where: Base-Base interactions energy: -386.814 where: short stacking energy: -141.514 Base-Backbone interact. energy: 1.827 local terms energy: -182.143634 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -24.560 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: 58 Temperature: 1.250000 Total energy: -605.951922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351922 (E_RNA) where: Base-Base interactions energy: -327.680 where: short stacking energy: -154.070 Base-Backbone interact. energy: 0.507 local terms energy: -203.179354 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -408.581751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.581751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.581751 (E_RNA) where: Base-Base interactions energy: -234.429 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.213 local terms energy: -173.940412 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -21.926 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -556.365171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.165171 (E_RNA) where: Base-Base interactions energy: -296.948 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.618 local terms energy: -179.600070 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -31.523 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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -977.947274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.947274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.947274 (E_RNA) where: Base-Base interactions energy: -558.534 where: short stacking energy: -277.462 Base-Backbone interact. energy: -1.520 local terms energy: -309.893714 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -87.782 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -924.228645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.228645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.228645 (E_RNA) where: Base-Base interactions energy: -549.855 where: short stacking energy: -240.665 Base-Backbone interact. energy: -1.781 local terms energy: -264.592993 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -56.751 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -882.074055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.074055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.074055 (E_RNA) where: Base-Base interactions energy: -486.565 where: short stacking energy: -237.899 Base-Backbone interact. energy: 0.784 local terms energy: -288.292869 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -76.828 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -858.090187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.090187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.890187 (E_RNA) where: Base-Base interactions energy: -482.533 where: short stacking energy: -241.112 Base-Backbone interact. energy: -0.570 local terms energy: -268.788015 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -65.777 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -800.782506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.782506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.782506 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -196.222 Base-Backbone interact. energy: -1.198 local terms energy: -249.011515 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -58.436 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -704.285899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.285899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685899 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.772 local terms energy: -188.465131 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -717.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078483 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -167.798 Base-Backbone interact. energy: 2.434 local terms energy: -221.372267 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -36.511 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -618.511655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.511655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511655 (E_RNA) where: Base-Base interactions energy: -358.883 where: short stacking energy: -179.176 Base-Backbone interact. energy: 0.280 local terms energy: -187.908983 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -38.349 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: 59 Temperature: 1.300000 Total energy: -407.324168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.324168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.324168 (E_RNA) where: Base-Base interactions energy: -229.813 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.820 local terms energy: -176.691338 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -554.511409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.511409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.311409 (E_RNA) where: Base-Base interactions energy: -287.756 where: short stacking energy: -136.543 Base-Backbone interact. energy: -0.904 local terms energy: -186.651598 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -27.541 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -986.071145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.071145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.671145 (E_RNA) where: Base-Base interactions energy: -576.476 where: short stacking energy: -283.322 Base-Backbone interact. energy: -3.807 local terms energy: -301.388972 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -85.503 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -924.022994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.022994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.022994 (E_RNA) where: Base-Base interactions energy: -552.181 where: short stacking energy: -247.210 Base-Backbone interact. energy: 0.319 local terms energy: -264.160718 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -58.626 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: 60 Temperature: 1.000000 Total energy: -898.178483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.178483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.778483 (E_RNA) where: Base-Base interactions energy: -519.245 where: short stacking energy: -249.989 Base-Backbone interact. energy: -1.238 local terms energy: -273.295322 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -78.632 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -859.465371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.465371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.265371 (E_RNA) where: Base-Base interactions energy: -495.451 where: short stacking energy: -239.584 Base-Backbone interact. energy: -0.443 local terms energy: -257.371397 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -59.829 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -804.917791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.917791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.717791 (E_RNA) where: Base-Base interactions energy: -454.464 where: short stacking energy: -213.376 Base-Backbone interact. energy: -0.653 local terms energy: -243.601373 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -55.538 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: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -681.858515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.858515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658515 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -149.645 Base-Backbone interact. energy: 1.573 local terms energy: -224.867994 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -28.616 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: 60 Temperature: 1.200000 Total energy: -703.589264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.589264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.189264 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -183.411 Base-Backbone interact. energy: -1.720 local terms energy: -206.546803 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -602.426140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.426140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826140 (E_RNA) where: Base-Base interactions energy: -326.673 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.755 local terms energy: -199.397347 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -35.886 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: 60 Temperature: 1.300000 Total energy: -549.667594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.667594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.467594 (E_RNA) where: Base-Base interactions energy: -293.393 where: short stacking energy: -134.885 Base-Backbone interact. energy: -1.489 local terms energy: -175.585760 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -19.800 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: 60 Temperature: 1.350000 Total energy: -392.715672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.715672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.715672 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -113.854 Base-Backbone interact. energy: 5.539 local terms energy: -178.957864 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -17.854 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -964.752462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.752462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.752462 (E_RNA) where: Base-Base interactions energy: -568.913 where: short stacking energy: -264.576 Base-Backbone interact. energy: -0.010 local terms energy: -287.829204 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -74.331 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -923.006717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.006717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.006717 (E_RNA) where: Base-Base interactions energy: -539.674 where: short stacking energy: -262.812 Base-Backbone interact. energy: -0.816 local terms energy: -274.517163 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -71.819 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -905.932434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.932434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.932434 (E_RNA) where: Base-Base interactions energy: -533.188 where: short stacking energy: -221.090 Base-Backbone interact. energy: -0.980 local terms energy: -263.763896 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -56.168 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -866.215065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.215065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.015065 (E_RNA) where: Base-Base interactions energy: -495.540 where: short stacking energy: -236.316 Base-Backbone interact. energy: 0.762 local terms energy: -265.237491 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -67.814 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -787.960080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.960080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.960080 (E_RNA) where: Base-Base interactions energy: -437.101 where: short stacking energy: -206.933 Base-Backbone interact. energy: -0.488 local terms energy: -242.371707 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -47.343 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -761.098074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.098074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.098074 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -188.641 Base-Backbone interact. energy: 1.178 local terms energy: -242.706022 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -51.902 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -676.806838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.806838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806838 (E_RNA) where: Base-Base interactions energy: -382.000 where: short stacking energy: -151.637 Base-Backbone interact. energy: -1.822 local terms energy: -202.984700 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -578.152365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.752365 (E_RNA) where: Base-Base interactions energy: -312.203 where: short stacking energy: -147.541 Base-Backbone interact. energy: 6.208 local terms energy: -194.757236 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -35.558 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: 61 Temperature: 1.300000 Total energy: -576.143162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.943162 (E_RNA) where: Base-Base interactions energy: -314.792 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.823 local terms energy: -181.328468 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -26.145 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: 61 Temperature: 1.350000 Total energy: -378.014017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.414017 (E_RNA) where: Base-Base interactions energy: -199.647 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.467 local terms energy: -174.300230 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -8.911 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -956.770447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.770447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.770447 (E_RNA) where: Base-Base interactions energy: -561.791 where: short stacking energy: -264.321 Base-Backbone interact. energy: -1.280 local terms energy: -285.699606 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -70.622 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -934.208812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.208812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.208812 (E_RNA) where: Base-Base interactions energy: -529.720 where: short stacking energy: -253.309 Base-Backbone interact. energy: -0.413 local terms energy: -296.075700 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -71.168 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -889.227431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.227431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.227431 (E_RNA) where: Base-Base interactions energy: -552.126 where: short stacking energy: -260.866 Base-Backbone interact. energy: -1.297 local terms energy: -227.803981 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -71.069 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -875.783182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.783182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.583182 (E_RNA) where: Base-Base interactions energy: -495.561 where: short stacking energy: -230.726 Base-Backbone interact. energy: -0.688 local terms energy: -273.334837 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -69.544 Dist. restrs. and SS energy: -106.200 (S_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: -771.770939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.770939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.570939 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -219.086 Base-Backbone interact. energy: -1.219 local terms energy: -231.481837 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -52.238 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -762.099234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.099234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.099234 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -216.889 Base-Backbone interact. energy: 0.710 local terms energy: -221.837957 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -49.942 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -631.486498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.486498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286498 (E_RNA) where: Base-Base interactions energy: -326.036 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.140 local terms energy: -226.110515 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -40.321 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: 62 Temperature: 1.250000 Total energy: -641.452855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.452855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652855 (E_RNA) where: Base-Base interactions energy: -361.013 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.043 local terms energy: -188.597352 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -569.525116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925116 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -136.305 Base-Backbone interact. energy: -1.258 local terms energy: -191.589073 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -28.647 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: 62 Temperature: 1.350000 Total energy: -372.377667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.177667 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -112.310 Base-Backbone interact. energy: -1.076 local terms energy: -168.643472 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -960.419606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.419606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.419606 (E_RNA) where: Base-Base interactions energy: -580.830 where: short stacking energy: -253.601 Base-Backbone interact. energy: -0.163 local terms energy: -271.426867 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -71.273 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: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -922.606436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.606436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.606436 (E_RNA) where: Base-Base interactions energy: -517.778 where: short stacking energy: -260.531 Base-Backbone interact. energy: -0.999 local terms energy: -295.829380 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -76.313 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: 63 Temperature: 1.000000 Total energy: -899.228790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.228790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.028790 (E_RNA) where: Base-Base interactions energy: -530.641 where: short stacking energy: -240.281 Base-Backbone interact. energy: -2.829 local terms energy: -259.559490 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -879.762909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.762909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.762909 (E_RNA) where: Base-Base interactions energy: -499.885 where: short stacking energy: -234.291 Base-Backbone interact. energy: -0.245 local terms energy: -271.632520 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -71.470 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -761.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.705621 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -188.015 Base-Backbone interact. energy: -0.650 local terms energy: -240.504080 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -44.891 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -760.826321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.826321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.626321 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -187.078 Base-Backbone interact. energy: -0.885 local terms energy: -230.598829 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -43.471 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -624.223176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.223176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823176 (E_RNA) where: Base-Base interactions energy: -322.281 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.482 local terms energy: -224.060260 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -34.125 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: 63 Temperature: 1.250000 Total energy: -584.492423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.292423 (E_RNA) where: Base-Base interactions energy: -312.029 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.519 local terms energy: -192.743593 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -28.211 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: 63 Temperature: 1.300000 Total energy: -626.919834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.919834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.519834 (E_RNA) where: Base-Base interactions energy: -341.932 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.481 local terms energy: -198.106603 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -381.163752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163752 (E_RNA) where: Base-Base interactions energy: -210.049 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.145 local terms energy: -170.969692 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -9.285 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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -947.489822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.489822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.489822 (E_RNA) where: Base-Base interactions energy: -562.743 where: short stacking energy: -255.548 Base-Backbone interact. energy: -1.259 local terms energy: -275.487182 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -67.719 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -920.675957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.675957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.475957 (E_RNA) where: Base-Base interactions energy: -547.442 where: short stacking energy: -245.788 Base-Backbone interact. energy: -1.517 local terms energy: -265.516408 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -74.874 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -882.318414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.318414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.118414 (E_RNA) where: Base-Base interactions energy: -520.032 where: short stacking energy: -241.303 Base-Backbone interact. energy: -1.568 local terms energy: -254.518998 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -62.804 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -868.196889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.196889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.196889 (E_RNA) where: Base-Base interactions energy: -499.557 where: short stacking energy: -228.745 Base-Backbone interact. energy: 0.494 local terms energy: -261.133327 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -61.537 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: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -746.302708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.302708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.102708 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -187.140 Base-Backbone interact. energy: -0.250 local terms energy: -241.469799 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -53.406 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -743.743729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.743729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.543729 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -186.519 Base-Backbone interact. energy: -1.990 local terms energy: -213.006739 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -642.852881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.852881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652881 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -165.912 Base-Backbone interact. energy: 0.612 local terms energy: -228.349009 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -39.620 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: 64 Temperature: 1.250000 Total energy: -604.502028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.102028 (E_RNA) where: Base-Base interactions energy: -318.937 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.448 local terms energy: -207.717353 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -600.003269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.203269 (E_RNA) where: Base-Base interactions energy: -342.696 where: short stacking energy: -134.608 Base-Backbone interact. energy: -1.833 local terms energy: -172.674058 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -369.307029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.307029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.307029 (E_RNA) where: Base-Base interactions energy: -199.211 where: short stacking energy: -109.557 Base-Backbone interact. energy: 1.446 local terms energy: -171.542224 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -15.827 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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -967.668309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.668309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.668309 (E_RNA) where: Base-Base interactions energy: -563.734 where: short stacking energy: -264.568 Base-Backbone interact. energy: -0.802 local terms energy: -295.133044 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -79.465 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: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -913.981535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.981535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.981535 (E_RNA) where: Base-Base interactions energy: -516.754 where: short stacking energy: -257.460 Base-Backbone interact. energy: -2.253 local terms energy: -286.975171 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -75.188 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -874.730106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.730106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.530106 (E_RNA) where: Base-Base interactions energy: -526.316 where: short stacking energy: -236.703 Base-Backbone interact. energy: -1.314 local terms energy: -240.900237 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -66.255 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -858.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.995992 (E_RNA) where: Base-Base interactions energy: -498.204 where: short stacking energy: -238.492 Base-Backbone interact. energy: -0.539 local terms energy: -255.253524 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -65.308 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -766.720025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.720025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.720025 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -197.925 Base-Backbone interact. energy: 0.157 local terms energy: -248.258764 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -51.736 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -778.147742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.147742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.747742 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -191.206 Base-Backbone interact. energy: -0.773 local terms energy: -250.009258 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -54.056 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -637.403785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.403785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203785 (E_RNA) where: Base-Base interactions energy: -335.341 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.737 local terms energy: -222.125565 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -36.978 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -631.371310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.371310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.971310 (E_RNA) where: Base-Base interactions energy: -346.217 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.086 local terms energy: -198.668298 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -582.994704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.394704 (E_RNA) where: Base-Base interactions energy: -295.163 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.434 local terms energy: -211.797462 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -33.838 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: 65 Temperature: 1.350000 Total energy: -380.442503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.442503 (E_RNA) where: Base-Base interactions energy: -213.593 where: short stacking energy: -103.566 Base-Backbone interact. energy: 5.018 local terms energy: -162.867238 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -4.554 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -964.004947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.004947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.004947 (E_RNA) where: Base-Base interactions energy: -556.773 where: short stacking energy: -272.690 Base-Backbone interact. energy: -1.409 local terms energy: -297.822946 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -75.813 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -940.445013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.445013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.245013 (E_RNA) where: Base-Base interactions energy: -536.315 where: short stacking energy: -264.071 Base-Backbone interact. energy: -1.061 local terms energy: -296.868993 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -80.582 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -898.104043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.104043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.104043 (E_RNA) where: Base-Base interactions energy: -533.044 where: short stacking energy: -240.735 Base-Backbone interact. energy: 0.290 local terms energy: -257.350277 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -64.961 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -894.545218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.545218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.545218 (E_RNA) where: Base-Base interactions energy: -503.553 where: short stacking energy: -227.006 Base-Backbone interact. energy: -1.169 local terms energy: -281.823575 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -69.576 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -790.887716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.887716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.887716 (E_RNA) where: Base-Base interactions energy: -455.492 where: short stacking energy: -215.751 Base-Backbone interact. energy: -0.822 local terms energy: -226.572945 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -22.910 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -799.972763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.972763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.972763 (E_RNA) where: Base-Base interactions energy: -465.620 where: short stacking energy: -205.084 Base-Backbone interact. energy: 2.583 local terms energy: -228.935894 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -54.411 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -634.472397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.472397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072397 (E_RNA) where: Base-Base interactions energy: -349.207 where: short stacking energy: -150.323 Base-Backbone interact. energy: 1.206 local terms energy: -200.071578 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -612.401129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.401129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.001129 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.974 local terms energy: -204.791755 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -45.769 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: 66 Temperature: 1.300000 Total energy: -560.198449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.798449 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -152.525 Base-Backbone interact. energy: 0.848 local terms energy: -195.403234 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -35.740 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: 66 Temperature: 1.350000 Total energy: -382.643707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.643707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.043707 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -110.128 Base-Backbone interact. energy: -2.987 local terms energy: -152.381871 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -9.414 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -955.642692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.642692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.642692 (E_RNA) where: Base-Base interactions energy: -561.873 where: short stacking energy: -248.320 Base-Backbone interact. energy: -1.822 local terms energy: -283.948234 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -72.609 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -900.232334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.232334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.232334 (E_RNA) where: Base-Base interactions energy: -519.675 where: short stacking energy: -227.213 Base-Backbone interact. energy: -0.603 local terms energy: -271.953818 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -69.240 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -892.102816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.102816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.102816 (E_RNA) where: Base-Base interactions energy: -509.260 where: short stacking energy: -233.636 Base-Backbone interact. energy: 1.162 local terms energy: -276.005606 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -62.929 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -869.808977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.808977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.808977 (E_RNA) where: Base-Base interactions energy: -494.186 where: short stacking energy: -229.039 Base-Backbone interact. energy: -1.451 local terms energy: -266.172425 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -69.649 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -784.992777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.992777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.592777 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -203.122 Base-Backbone interact. energy: 1.844 local terms energy: -244.239049 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -53.454 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: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -804.335721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.335721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.135721 (E_RNA) where: Base-Base interactions energy: -466.453 where: short stacking energy: -194.543 Base-Backbone interact. energy: -1.458 local terms energy: -230.224949 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -42.399 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -628.500908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.500908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.900908 (E_RNA) where: Base-Base interactions energy: -334.219 where: short stacking energy: -149.266 Base-Backbone interact. energy: -4.538 local terms energy: -205.143549 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -592.379761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379761 (E_RNA) where: Base-Base interactions energy: -327.683 where: short stacking energy: -146.428 Base-Backbone interact. energy: -3.370 local terms energy: -189.326389 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -36.318 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -560.822910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.222910 (E_RNA) where: Base-Base interactions energy: -304.391 where: short stacking energy: -149.004 Base-Backbone interact. energy: 7.052 local terms energy: -187.883488 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -24.727 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: 67 Temperature: 1.350000 Total energy: -379.619589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.619589 (E_RNA) where: Base-Base interactions energy: -210.688 where: short stacking energy: -103.615 Base-Backbone interact. energy: 2.365 local terms energy: -171.296047 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -10.406 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: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -959.170597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.170597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.170597 (E_RNA) where: Base-Base interactions energy: -561.485 where: short stacking energy: -264.004 Base-Backbone interact. energy: -0.005 local terms energy: -289.681179 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -77.798 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -944.798626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.798626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.598626 (E_RNA) where: Base-Base interactions energy: -549.186 where: short stacking energy: -250.156 Base-Backbone interact. energy: -0.895 local terms energy: -288.517986 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -70.487 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -904.999807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.999807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.799807 (E_RNA) where: Base-Base interactions energy: -518.598 where: short stacking energy: -240.968 Base-Backbone interact. energy: -0.779 local terms energy: -279.423492 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -57.484 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -71.164 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -901.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.704920 (E_RNA) where: Base-Base interactions energy: -539.970 where: short stacking energy: -245.854 Base-Backbone interact. energy: -0.973 local terms energy: -255.762135 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -70.204 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -791.677162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.677162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.677162 (E_RNA) where: Base-Base interactions energy: -459.006 where: short stacking energy: -211.508 Base-Backbone interact. energy: -0.911 local terms energy: -223.760258 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: -108.000 (S_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: 68 Temperature: 1.150000 Total energy: -813.985493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.985493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.785493 (E_RNA) where: Base-Base interactions energy: -456.708 where: short stacking energy: -214.788 Base-Backbone interact. energy: 1.842 local terms energy: -252.920061 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -64.937 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -663.939090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.939090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539090 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -169.852 Base-Backbone interact. energy: 0.392 local terms energy: -202.983110 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -580.301892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.301892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901892 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -151.595 Base-Backbone interact. energy: 3.962 local terms energy: -187.523949 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -17.805 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: 68 Temperature: 1.300000 Total energy: -541.958473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.958473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.558473 (E_RNA) where: Base-Base interactions energy: -291.429 where: short stacking energy: -137.306 Base-Backbone interact. energy: 1.553 local terms energy: -174.682116 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -22.022 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: 68 Temperature: 1.350000 Total energy: -374.435029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.435029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.435029 (E_RNA) where: Base-Base interactions energy: -200.565 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.783 local terms energy: -173.086570 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -14.303 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -961.886421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.886421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.886421 (E_RNA) where: Base-Base interactions energy: -555.006 where: short stacking energy: -256.918 Base-Backbone interact. energy: -2.915 local terms energy: -295.964732 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -76.057 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -920.779405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.779405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.579405 (E_RNA) where: Base-Base interactions energy: -532.615 where: short stacking energy: -265.302 Base-Backbone interact. energy: 1.107 local terms energy: -283.071810 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -78.106 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -912.674023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.674023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.674023 (E_RNA) where: Base-Base interactions energy: -546.203 where: short stacking energy: -238.438 Base-Backbone interact. energy: -1.288 local terms energy: -257.182457 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -63.955 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -879.156249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.156249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.956249 (E_RNA) where: Base-Base interactions energy: -518.493 where: short stacking energy: -242.274 Base-Backbone interact. energy: -0.056 local terms energy: -254.407025 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -62.265 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -785.966609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.966609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.966609 (E_RNA) where: Base-Base interactions energy: -450.164 where: short stacking energy: -202.028 Base-Backbone interact. energy: 3.891 local terms energy: -231.693502 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -48.460 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -759.657853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.657853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.657853 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -194.730 Base-Backbone interact. energy: -1.189 local terms energy: -234.948924 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -690.261226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.261226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.661226 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -151.399 Base-Backbone interact. energy: -2.381 local terms energy: -202.750378 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -593.978041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.578041 (E_RNA) where: Base-Base interactions energy: -310.288 where: short stacking energy: -147.214 Base-Backbone interact. energy: 0.670 local terms energy: -206.959962 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -30.031 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: 69 Temperature: 1.300000 Total energy: -557.975411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.975411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.775411 (E_RNA) where: Base-Base interactions energy: -291.628 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.479 local terms energy: -186.669102 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -20.759 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -414.871894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.871894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.471894 (E_RNA) where: Base-Base interactions energy: -220.236 where: short stacking energy: -99.166 Base-Backbone interact. energy: -0.856 local terms energy: -143.380099 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -2.856 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -960.292699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.292699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.292699 (E_RNA) where: Base-Base interactions energy: -548.541 where: short stacking energy: -269.334 Base-Backbone interact. energy: -0.500 local terms energy: -303.251936 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -79.099 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -965.085533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.085533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.685533 (E_RNA) where: Base-Base interactions energy: -566.345 where: short stacking energy: -272.147 Base-Backbone interact. energy: -1.329 local terms energy: -293.011878 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -81.871 Dist. restrs. and SS energy: -104.400 (S_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: -898.231403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.231403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.031403 (E_RNA) where: Base-Base interactions energy: -532.010 where: short stacking energy: -245.777 Base-Backbone interact. energy: -1.240 local terms energy: -258.781507 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -63.493 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -883.688362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.688362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.288362 (E_RNA) where: Base-Base interactions energy: -520.444 where: short stacking energy: -229.132 Base-Backbone interact. energy: -0.720 local terms energy: -258.124910 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -50.934 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -828.059029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.059029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.059029 (E_RNA) where: Base-Base interactions energy: -467.481 where: short stacking energy: -214.129 Base-Backbone interact. energy: -0.734 local terms energy: -251.843605 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -65.320 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -760.475519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.475519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.475519 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -206.626 Base-Backbone interact. energy: -0.411 local terms energy: -241.238153 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -54.570 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: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -698.403896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.403896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.803896 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -158.217 Base-Backbone interact. energy: -1.755 local terms energy: -198.576910 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -609.132737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.132737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732737 (E_RNA) where: Base-Base interactions energy: -335.659 where: short stacking energy: -155.300 Base-Backbone interact. energy: 1.736 local terms energy: -197.809711 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -31.894 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: 70 Temperature: 1.300000 Total energy: -552.518531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.118531 (E_RNA) where: Base-Base interactions energy: -293.624 where: short stacking energy: -129.927 Base-Backbone interact. energy: 1.302 local terms energy: -182.796026 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -17.196 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: 70 Temperature: 1.350000 Total energy: -455.524984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.524984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.324984 (E_RNA) where: Base-Base interactions energy: -222.441 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.526 local terms energy: -189.358705 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -4.466 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -955.229647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.229647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.229647 (E_RNA) where: Base-Base interactions energy: -544.186 where: short stacking energy: -270.921 Base-Backbone interact. energy: -0.171 local terms energy: -302.872662 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -66.563 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -78.840 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -943.258553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.258553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.058553 (E_RNA) where: Base-Base interactions energy: -556.102 where: short stacking energy: -261.957 Base-Backbone interact. energy: -0.339 local terms energy: -280.618020 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -46.626 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -927.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.793717 (E_RNA) where: Base-Base interactions energy: -539.393 where: short stacking energy: -250.960 Base-Backbone interact. energy: -1.089 local terms energy: -279.311305 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -79.883 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -878.312555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.312555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.112555 (E_RNA) where: Base-Base interactions energy: -510.776 where: short stacking energy: -225.004 Base-Backbone interact. energy: 1.166 local terms energy: -262.503463 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -59.092 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -807.766930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.766930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.366930 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -204.584 Base-Backbone interact. energy: -1.764 local terms energy: -253.827902 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -59.140 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -716.376118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.376118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376118 (E_RNA) where: Base-Base interactions energy: -382.745 where: short stacking energy: -173.403 Base-Backbone interact. energy: -1.091 local terms energy: -224.540499 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -680.632405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.632405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032405 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.500 local terms energy: -202.782340 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -587.333922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.733922 (E_RNA) where: Base-Base interactions energy: -333.580 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.666 local terms energy: -177.487995 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -19.990 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -545.056179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.656179 (E_RNA) where: Base-Base interactions energy: -278.777 where: short stacking energy: -115.434 Base-Backbone interact. energy: 2.291 local terms energy: -191.169977 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -14.603 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: 71 Temperature: 1.350000 Total energy: -438.692085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.692085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.292085 (E_RNA) where: Base-Base interactions energy: -222.468 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.426 local terms energy: -165.397480 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -952.206073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.206073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.206073 (E_RNA) where: Base-Base interactions energy: -555.347 where: short stacking energy: -258.702 Base-Backbone interact. energy: -0.539 local terms energy: -288.319980 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -73.958 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -932.007658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.007658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.007658 (E_RNA) where: Base-Base interactions energy: -539.509 where: short stacking energy: -261.982 Base-Backbone interact. energy: 0.685 local terms energy: -285.183296 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -78.605 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -877.299375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.299375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.699375 (E_RNA) where: Base-Base interactions energy: -525.476 where: short stacking energy: -243.127 Base-Backbone interact. energy: -0.007 local terms energy: -249.216564 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -900.701518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.701518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.501518 (E_RNA) where: Base-Base interactions energy: -538.853 where: short stacking energy: -243.112 Base-Backbone interact. energy: 0.829 local terms energy: -256.477339 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -75.991 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -814.691417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.691417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.291417 (E_RNA) where: Base-Base interactions energy: -453.406 where: short stacking energy: -218.066 Base-Backbone interact. energy: 0.579 local terms energy: -257.464646 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -60.177 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -748.120879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.120879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.120879 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -197.600 Base-Backbone interact. energy: -0.711 local terms energy: -225.667471 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -690.019523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.019523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819523 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -171.430 Base-Backbone interact. energy: -3.648 local terms energy: -214.238258 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -45.245 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: 72 Temperature: 1.250000 Total energy: -648.087007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.087007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487007 (E_RNA) where: Base-Base interactions energy: -372.470 where: short stacking energy: -149.555 Base-Backbone interact. energy: 9.110 local terms energy: -200.126910 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -580.463714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.463714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863714 (E_RNA) where: Base-Base interactions energy: -315.440 where: short stacking energy: -150.670 Base-Backbone interact. energy: 2.097 local terms energy: -191.520502 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -36.819 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: 72 Temperature: 1.350000 Total energy: -447.986352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.986352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786352 (E_RNA) where: Base-Base interactions energy: -224.343 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.568 local terms energy: -170.875788 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -945.327305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.327305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.327305 (E_RNA) where: Base-Base interactions energy: -553.231 where: short stacking energy: -266.393 Base-Backbone interact. energy: -0.552 local terms energy: -283.544581 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -76.010 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -925.834389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.834389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.634389 (E_RNA) where: Base-Base interactions energy: -530.950 where: short stacking energy: -256.552 Base-Backbone interact. energy: 0.103 local terms energy: -288.787955 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -72.568 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -913.229943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.229943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.029943 (E_RNA) where: Base-Base interactions energy: -541.206 where: short stacking energy: -240.595 Base-Backbone interact. energy: 0.214 local terms energy: -266.037787 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -73.212 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -892.634165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.634165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.234165 (E_RNA) where: Base-Base interactions energy: -522.149 where: short stacking energy: -240.508 Base-Backbone interact. energy: 3.402 local terms energy: -269.487396 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: -104.400 (S_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: 73 Temperature: 1.100000 Total energy: -795.905539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.905539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.905539 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -210.552 Base-Backbone interact. energy: -0.568 local terms energy: -244.346549 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -50.141 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -741.527130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.527130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.327130 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -187.867 Base-Backbone interact. energy: -0.604 local terms energy: -220.867915 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -54.506 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -647.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741282 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.990 local terms energy: -201.443817 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -32.552 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: 73 Temperature: 1.250000 Total energy: -726.038669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.038669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.838669 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.468 local terms energy: -188.557524 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -29.635 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -569.226077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.026077 (E_RNA) where: Base-Base interactions energy: -301.253 where: short stacking energy: -120.611 Base-Backbone interact. energy: 1.031 local terms energy: -189.803961 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -19.953 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: 73 Temperature: 1.350000 Total energy: -436.930153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.930153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.730153 (E_RNA) where: Base-Base interactions energy: -212.523 where: short stacking energy: -90.347 Base-Backbone interact. energy: 5.308 local terms energy: -168.514997 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -951.134417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.134417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.934417 (E_RNA) where: Base-Base interactions energy: -550.994 where: short stacking energy: -269.702 Base-Backbone interact. energy: -0.551 local terms energy: -293.389931 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -73.510 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -923.191249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.191249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.991249 (E_RNA) where: Base-Base interactions energy: -527.523 where: short stacking energy: -262.517 Base-Backbone interact. energy: -0.082 local terms energy: -289.386489 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -74.817 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -911.620809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.620809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.620809 (E_RNA) where: Base-Base interactions energy: -529.251 where: short stacking energy: -247.061 Base-Backbone interact. energy: 1.499 local terms energy: -275.868159 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -67.809 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -866.975647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.975647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.975647 (E_RNA) where: Base-Base interactions energy: -490.402 where: short stacking energy: -231.429 Base-Backbone interact. energy: -1.762 local terms energy: -266.811290 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: -108.000 (S_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: 74 Temperature: 1.100000 Total energy: -786.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.353441 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -207.009 Base-Backbone interact. energy: 2.617 local terms energy: -251.671997 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -44.890 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -776.636744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.636744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.436744 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -225.124 Base-Backbone interact. energy: 0.329 local terms energy: -247.828378 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -59.398 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -724.723211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.723211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.723211 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.589 local terms energy: -201.653552 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -29.788 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -614.472768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.472768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272768 (E_RNA) where: Base-Base interactions energy: -337.445 where: short stacking energy: -153.202 Base-Backbone interact. energy: -1.965 local terms energy: -195.862389 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -27.209 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: 74 Temperature: 1.300000 Total energy: -599.833109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.833109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433109 (E_RNA) where: Base-Base interactions energy: -337.957 where: short stacking energy: -152.586 Base-Backbone interact. energy: 1.769 local terms energy: -168.244458 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -23.850 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -515.089903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.489903 (E_RNA) where: Base-Base interactions energy: -278.691 where: short stacking energy: -117.127 Base-Backbone interact. energy: 0.778 local terms energy: -152.576959 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -960.358125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.358125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.158125 (E_RNA) where: Base-Base interactions energy: -565.082 where: short stacking energy: -269.337 Base-Backbone interact. energy: -0.772 local terms energy: -288.304011 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -74.410 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -927.683824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.683824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.683824 (E_RNA) where: Base-Base interactions energy: -550.289 where: short stacking energy: -253.881 Base-Backbone interact. energy: 0.250 local terms energy: -269.644855 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -75.317 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -904.763319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.763319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.363319 (E_RNA) where: Base-Base interactions energy: -529.844 where: short stacking energy: -245.243 Base-Backbone interact. energy: 1.119 local terms energy: -271.638023 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -71.729 Dist. restrs. and SS energy: -104.400 (S_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: 75 Temperature: 1.050000 Total energy: -872.176366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.176366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.976366 (E_RNA) where: Base-Base interactions energy: -502.468 where: short stacking energy: -252.969 Base-Backbone interact. energy: -0.117 local terms energy: -263.391423 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -72.502 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -822.352220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.352220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.152220 (E_RNA) where: Base-Base interactions energy: -467.462 where: short stacking energy: -224.912 Base-Backbone interact. energy: -1.139 local terms energy: -247.551241 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -753.296670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.296670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.896670 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -178.606 Base-Backbone interact. energy: 0.185 local terms energy: -203.023256 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -731.093604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.093604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.093604 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -189.641 Base-Backbone interact. energy: 0.162 local terms energy: -215.254152 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -39.494 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -616.389651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.389651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.189651 (E_RNA) where: Base-Base interactions energy: -328.741 where: short stacking energy: -145.415 Base-Backbone interact. energy: 4.463 local terms energy: -194.910957 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -579.873845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.873845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.673845 (E_RNA) where: Base-Base interactions energy: -320.939 where: short stacking energy: -146.782 Base-Backbone interact. energy: -1.370 local terms energy: -178.365039 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -18.123 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: 75 Temperature: 1.350000 Total energy: -517.283389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.483389 (E_RNA) where: Base-Base interactions energy: -274.555 where: short stacking energy: -121.051 Base-Backbone interact. energy: -2.684 local terms energy: -166.244023 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -10.092 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: 76 Temperature: 0.900000 Total energy: -968.987526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.987526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.987526 (E_RNA) where: Base-Base interactions energy: -582.210 where: short stacking energy: -266.170 Base-Backbone interact. energy: 2.426 local terms energy: -281.203334 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -72.998 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -977.689229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.689229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.289229 (E_RNA) where: Base-Base interactions energy: -589.544 where: short stacking energy: -276.875 Base-Backbone interact. energy: 1.563 local terms energy: -285.308156 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -908.387590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.387590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.987590 (E_RNA) where: Base-Base interactions energy: -533.198 where: short stacking energy: -255.898 Base-Backbone interact. energy: -1.203 local terms energy: -269.586040 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -76.213 Dist. restrs. and SS energy: -104.400 (S_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: 76 Temperature: 1.050000 Total energy: -891.304011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.304011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.104011 (E_RNA) where: Base-Base interactions energy: -521.228 where: short stacking energy: -245.823 Base-Backbone interact. energy: -1.787 local terms energy: -262.088469 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -61.733 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -810.363879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.363879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.363879 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -221.800 Base-Backbone interact. energy: -0.994 local terms energy: -240.820285 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -58.723 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -759.230944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.230944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.230944 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -173.774 Base-Backbone interact. energy: 7.293 local terms energy: -212.958625 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -39.321 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -726.155772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.155772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.555772 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -173.987 Base-Backbone interact. energy: 0.389 local terms energy: -228.043797 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -42.185 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -645.969604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.969604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.569604 (E_RNA) where: Base-Base interactions energy: -352.032 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.615 local terms energy: -188.923144 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -543.131041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.931041 (E_RNA) where: Base-Base interactions energy: -281.893 where: short stacking energy: -131.659 Base-Backbone interact. energy: -1.158 local terms energy: -180.879886 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -18.835 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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -520.622934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.622934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.822934 (E_RNA) where: Base-Base interactions energy: -279.245 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.465 local terms energy: -167.112470 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: 0.303 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: 77 Temperature: 0.900000 Total energy: -962.574328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.574328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.374328 (E_RNA) where: Base-Base interactions energy: -573.752 where: short stacking energy: -259.588 Base-Backbone interact. energy: -1.196 local terms energy: -281.426544 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -70.212 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -994.734232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.734232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.334232 (E_RNA) where: Base-Base interactions energy: -584.361 where: short stacking energy: -270.023 Base-Backbone interact. energy: -1.628 local terms energy: -304.344632 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -79.872 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -892.812339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.812339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.812339 (E_RNA) where: Base-Base interactions energy: -517.504 where: short stacking energy: -245.721 Base-Backbone interact. energy: -0.400 local terms energy: -266.908696 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -69.354 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -883.867980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.867980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.867980 (E_RNA) where: Base-Base interactions energy: -510.423 where: short stacking energy: -233.744 Base-Backbone interact. energy: -2.384 local terms energy: -263.060908 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -68.204 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -835.198069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.198069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.998069 (E_RNA) where: Base-Base interactions energy: -466.110 where: short stacking energy: -218.790 Base-Backbone interact. energy: -0.237 local terms energy: -262.651773 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -67.354 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -752.735081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.735081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.735081 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.238 local terms energy: -210.922821 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -35.322 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -726.549431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.549431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.149431 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -184.632 Base-Backbone interact. energy: -1.484 local terms energy: -225.852351 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -670.784644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.784644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.584644 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -169.896 Base-Backbone interact. energy: -1.020 local terms energy: -185.517713 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: -106.200 (S_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: 77 Temperature: 1.300000 Total energy: -523.375314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.375314 (E_RNA) where: Base-Base interactions energy: -277.571 where: short stacking energy: -107.717 Base-Backbone interact. energy: 1.515 local terms energy: -166.319218 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -5.114 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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -504.990021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.990021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.590021 (E_RNA) where: Base-Base interactions energy: -284.443 where: short stacking energy: -112.541 Base-Backbone interact. energy: -1.096 local terms energy: -142.051017 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -0.753 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: 78 Temperature: 0.900000 Total energy: -987.752723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.752723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.752723 (E_RNA) where: Base-Base interactions energy: -592.052 where: short stacking energy: -274.903 Base-Backbone interact. energy: 1.110 local terms energy: -288.810956 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -81.590 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -924.851390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.851390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.851390 (E_RNA) where: Base-Base interactions energy: -545.201 where: short stacking energy: -244.277 Base-Backbone interact. energy: -0.403 local terms energy: -271.247238 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -68.994 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -900.551503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.551503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.351503 (E_RNA) where: Base-Base interactions energy: -511.423 where: short stacking energy: -256.755 Base-Backbone interact. energy: -1.225 local terms energy: -281.704088 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -72.061 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -900.971807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.971807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.571807 (E_RNA) where: Base-Base interactions energy: -529.754 where: short stacking energy: -247.679 Base-Backbone interact. energy: -0.111 local terms energy: -266.706672 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -71.353 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -830.185659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.185659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.785659 (E_RNA) where: Base-Base interactions energy: -479.905 where: short stacking energy: -221.684 Base-Backbone interact. energy: -1.713 local terms energy: -244.167072 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -57.888 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -739.217466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.217466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.017466 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -183.121 Base-Backbone interact. energy: -1.580 local terms energy: -201.944506 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -770.679341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.679341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.679341 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -204.763 Base-Backbone interact. energy: -1.638 local terms energy: -231.828599 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -41.999 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -669.897909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.897909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.897909 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -168.011 Base-Backbone interact. energy: -1.044 local terms energy: -198.777976 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -27.612 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -550.280965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.880965 (E_RNA) where: Base-Base interactions energy: -290.196 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.059 local terms energy: -182.626320 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -18.684 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: 78 Temperature: 1.350000 Total energy: -529.088416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.088416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.688416 (E_RNA) where: Base-Base interactions energy: -277.427 where: short stacking energy: -125.930 Base-Backbone interact. energy: 2.043 local terms energy: -167.304164 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1000.810380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.810380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.810380 (E_RNA) where: Base-Base interactions energy: -593.261 where: short stacking energy: -289.772 Base-Backbone interact. energy: -0.648 local terms energy: -298.901424 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -83.409 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -942.453575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.453575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.453575 (E_RNA) where: Base-Base interactions energy: -556.147 where: short stacking energy: -249.556 Base-Backbone interact. energy: -0.749 local terms energy: -277.557288 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -74.432 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: 79 Temperature: 1.000000 Total energy: -903.422974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.422974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.022974 (E_RNA) where: Base-Base interactions energy: -521.649 where: short stacking energy: -248.766 Base-Backbone interact. energy: 3.245 local terms energy: -280.618990 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -79.733 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: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -889.946161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.946161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.946161 (E_RNA) where: Base-Base interactions energy: -506.842 where: short stacking energy: -251.785 Base-Backbone interact. energy: -1.304 local terms energy: -273.800448 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -72.814 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -880.412697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.412697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.212697 (E_RNA) where: Base-Base interactions energy: -510.027 where: short stacking energy: -249.079 Base-Backbone interact. energy: -0.377 local terms energy: -263.808608 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -70.283 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -782.792453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.792453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.392453 (E_RNA) where: Base-Base interactions energy: -455.150 where: short stacking energy: -214.084 Base-Backbone interact. energy: -0.505 local terms energy: -222.737527 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -723.955227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.955227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.755227 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -150.031 Base-Backbone interact. energy: 0.604 local terms energy: -215.566786 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -35.226 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -679.768072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.768072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968072 (E_RNA) where: Base-Base interactions energy: -354.269 where: short stacking energy: -165.025 Base-Backbone interact. energy: 0.806 local terms energy: -225.505278 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -37.862 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: 79 Temperature: 1.300000 Total energy: -552.254674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.054674 (E_RNA) where: Base-Base interactions energy: -294.497 where: short stacking energy: -110.026 Base-Backbone interact. energy: -1.660 local terms energy: -176.897695 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -8.900 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: 79 Temperature: 1.350000 Total energy: -586.222087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.222087 (E_RNA) where: Base-Base interactions energy: -307.510 where: short stacking energy: -133.709 Base-Backbone interact. energy: -1.379 local terms energy: -169.332663 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -15.773 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1011.202489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.202489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.002489 (E_RNA) where: Base-Base interactions energy: -608.602 where: short stacking energy: -281.614 Base-Backbone interact. energy: -0.203 local terms energy: -296.196651 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -63.056 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -79.380 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: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -935.884105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.884105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.484105 (E_RNA) where: Base-Base interactions energy: -555.799 where: short stacking energy: -266.639 Base-Backbone interact. energy: 1.217 local terms energy: -276.901803 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -73.605 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: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -923.134059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.134059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.134059 (E_RNA) where: Base-Base interactions energy: -535.459 where: short stacking energy: -260.843 Base-Backbone interact. energy: -1.715 local terms energy: -277.960114 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -76.474 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -855.007594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.007594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.207594 (E_RNA) where: Base-Base interactions energy: -487.137 where: short stacking energy: -225.648 Base-Backbone interact. energy: -1.228 local terms energy: -265.842157 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -60.196 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: 80 Temperature: 1.100000 Total energy: -828.030070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.030070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.830070 (E_RNA) where: Base-Base interactions energy: -469.065 where: short stacking energy: -219.472 Base-Backbone interact. energy: -1.355 local terms energy: -251.409659 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -58.454 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -778.395430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.395430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.395430 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -207.916 Base-Backbone interact. energy: -0.756 local terms energy: -233.988245 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -53.375 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -710.390353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.390353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.990353 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -177.770 Base-Backbone interact. energy: 1.046 local terms energy: -218.013631 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -713.788451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.788451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188451 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -172.576 Base-Backbone interact. energy: -1.886 local terms energy: -202.814181 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -38.540 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -611.216515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.216515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816515 (E_RNA) where: Base-Base interactions energy: -328.588 where: short stacking energy: -134.190 Base-Backbone interact. energy: -1.015 local terms energy: -177.213423 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -18.147 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -522.197544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.197544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.997544 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.582 local terms energy: -171.271597 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1015.616205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.616205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.616205 (E_RNA) where: Base-Base interactions energy: -605.001 where: short stacking energy: -284.476 Base-Backbone interact. energy: -0.386 local terms energy: -302.228853 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -65.167 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -84.630 Dist. restrs. and SS energy: -108.000 (S_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: 81 Temperature: 0.950000 Total energy: -961.512401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.512401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.312401 (E_RNA) where: Base-Base interactions energy: -552.333 where: short stacking energy: -270.144 Base-Backbone interact. energy: -1.977 local terms energy: -301.001481 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -77.661 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -906.155263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.155263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.755263 (E_RNA) where: Base-Base interactions energy: -534.433 where: short stacking energy: -240.498 Base-Backbone interact. energy: -3.845 local terms energy: -263.477228 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -864.701771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.701771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.701771 (E_RNA) where: Base-Base interactions energy: -501.159 where: short stacking energy: -244.237 Base-Backbone interact. energy: -0.517 local terms energy: -255.025579 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -69.838 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: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -816.272632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.272632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.272632 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -191.447 Base-Backbone interact. energy: -1.093 local terms energy: -257.597308 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -778.135251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.135251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.935251 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -207.601 Base-Backbone interact. energy: -0.014 local terms energy: -229.494491 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -51.609 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -720.455146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.455146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055146 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -193.395 Base-Backbone interact. energy: -4.252 local terms energy: -224.863268 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: -104.400 (S_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: 81 Temperature: 1.250000 Total energy: -667.994889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.994889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794889 (E_RNA) where: Base-Base interactions energy: -382.209 where: short stacking energy: -172.592 Base-Backbone interact. energy: -1.544 local terms energy: -178.041599 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -729.940037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.940037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.940037 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -156.218 Base-Backbone interact. energy: 0.287 local terms energy: -208.107576 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -521.949268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.949268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.749268 (E_RNA) where: Base-Base interactions energy: -293.173 where: short stacking energy: -106.845 Base-Backbone interact. energy: -1.769 local terms energy: -147.807404 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -13.509 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -972.316010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.316010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.116010 (E_RNA) where: Base-Base interactions energy: -573.852 where: short stacking energy: -280.534 Base-Backbone interact. energy: -1.708 local terms energy: -290.556455 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -83.996 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -999.302867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.302867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.302867 (E_RNA) where: Base-Base interactions energy: -590.550 where: short stacking energy: -275.759 Base-Backbone interact. energy: -1.425 local terms energy: -299.328588 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -85.591 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -860.142167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.142167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.142167 (E_RNA) where: Base-Base interactions energy: -494.101 where: short stacking energy: -233.995 Base-Backbone interact. energy: -0.812 local terms energy: -257.229123 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -66.402 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -906.968277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.968277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.768277 (E_RNA) where: Base-Base interactions energy: -541.732 where: short stacking energy: -249.783 Base-Backbone interact. energy: -1.000 local terms energy: -258.035980 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -67.651 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -840.944601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.944601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.944601 (E_RNA) where: Base-Base interactions energy: -472.436 where: short stacking energy: -217.078 Base-Backbone interact. energy: -0.691 local terms energy: -259.817877 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -53.479 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -742.173636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.173636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.173636 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -190.957 Base-Backbone interact. energy: 0.034 local terms energy: -241.866263 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -730.806945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.806945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.406945 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.280 local terms energy: -252.699943 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: -104.400 (S_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: 82 Temperature: 1.250000 Total energy: -647.588079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.588079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.188079 (E_RNA) where: Base-Base interactions energy: -365.269 where: short stacking energy: -154.444 Base-Backbone interact. energy: -1.031 local terms energy: -176.888438 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -713.969327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.969327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969327 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -172.486 Base-Backbone interact. energy: -1.327 local terms energy: -182.057786 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -34.956 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -533.232600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.232600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.832600 (E_RNA) where: Base-Base interactions energy: -283.320 where: short stacking energy: -125.744 Base-Backbone interact. energy: -1.850 local terms energy: -170.662496 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -22.167 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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -976.698772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.698772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.498772 (E_RNA) where: Base-Base interactions energy: -570.985 where: short stacking energy: -287.403 Base-Backbone interact. energy: -1.435 local terms energy: -298.078379 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -81.045 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -925.065427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.065427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.065427 (E_RNA) where: Base-Base interactions energy: -531.381 where: short stacking energy: -255.423 Base-Backbone interact. energy: -1.650 local terms energy: -284.034224 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -76.680 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -951.218777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.218777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.218777 (E_RNA) where: Base-Base interactions energy: -561.865 where: short stacking energy: -258.139 Base-Backbone interact. energy: -1.374 local terms energy: -279.979534 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -80.020 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -898.783528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.783528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.583528 (E_RNA) where: Base-Base interactions energy: -527.133 where: short stacking energy: -246.539 Base-Backbone interact. energy: 0.764 local terms energy: -266.214991 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -64.825 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -855.896415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.896415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.496415 (E_RNA) where: Base-Base interactions energy: -488.967 where: short stacking energy: -232.411 Base-Backbone interact. energy: -0.972 local terms energy: -261.557458 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: -104.400 (S_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: 83 Temperature: 1.150000 Total energy: -715.903216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.903216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.703216 (E_RNA) where: Base-Base interactions energy: -385.149 where: short stacking energy: -179.157 Base-Backbone interact. energy: 0.819 local terms energy: -225.373523 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -734.090289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.090289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.690289 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -197.950 Base-Backbone interact. energy: -0.621 local terms energy: -224.920715 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -736.262220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.262220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.862220 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -179.895 Base-Backbone interact. energy: -0.499 local terms energy: -200.216720 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -32.497 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -648.345675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.345675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745675 (E_RNA) where: Base-Base interactions energy: -352.478 where: short stacking energy: -156.470 Base-Backbone interact. energy: 2.574 local terms energy: -195.840735 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: -102.600 (S_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: 83 Temperature: 1.350000 Total energy: -502.106404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.106404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.506404 (E_RNA) where: Base-Base interactions energy: -264.595 where: short stacking energy: -101.599 Base-Backbone interact. energy: -2.943 local terms energy: -158.969004 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -10.223 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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -968.208977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.208977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.008977 (E_RNA) where: Base-Base interactions energy: -579.255 where: short stacking energy: -268.053 Base-Backbone interact. energy: 2.091 local terms energy: -284.845099 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -74.526 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -907.842055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.842055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.842055 (E_RNA) where: Base-Base interactions energy: -513.343 where: short stacking energy: -243.574 Base-Backbone interact. energy: -0.557 local terms energy: -285.941969 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -60.758 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -944.132792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.132792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.932792 (E_RNA) where: Base-Base interactions energy: -561.961 where: short stacking energy: -256.734 Base-Backbone interact. energy: -0.780 local terms energy: -275.191967 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -82.835 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -915.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.305098 (E_RNA) where: Base-Base interactions energy: -529.195 where: short stacking energy: -236.409 Base-Backbone interact. energy: -1.325 local terms energy: -276.785380 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -71.645 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -794.450786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.450786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.050786 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -202.341 Base-Backbone interact. energy: -0.508 local terms energy: -243.698219 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: -104.400 (S_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: 84 Temperature: 1.150000 Total energy: -771.279306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.279306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.279306 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -197.521 Base-Backbone interact. energy: -1.539 local terms energy: -241.063020 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -56.447 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -723.658907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.658907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.458907 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -156.581 Base-Backbone interact. energy: 2.141 local terms energy: -204.206029 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -714.002448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.002448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602448 (E_RNA) where: Base-Base interactions energy: -386.449 where: short stacking energy: -184.913 Base-Backbone interact. energy: -0.332 local terms energy: -222.821778 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -55.670 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -638.564848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.564848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.364848 (E_RNA) where: Base-Base interactions energy: -333.835 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.249 local terms energy: -198.281000 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -29.108 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -533.402719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.202719 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -118.355 Base-Backbone interact. energy: -0.791 local terms energy: -182.912812 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -16.875 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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -952.448373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.448373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.248373 (E_RNA) where: Base-Base interactions energy: -553.453 where: short stacking energy: -258.940 Base-Backbone interact. energy: -3.667 local terms energy: -289.128863 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -974.994608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.994608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.794608 (E_RNA) where: Base-Base interactions energy: -575.495 where: short stacking energy: -276.514 Base-Backbone interact. energy: -1.050 local terms energy: -292.249866 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -83.879 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -880.606669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.606669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.606669 (E_RNA) where: Base-Base interactions energy: -490.904 where: short stacking energy: -228.110 Base-Backbone interact. energy: -0.521 local terms energy: -281.181414 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -65.464 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: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -888.633067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.633067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.233067 (E_RNA) where: Base-Base interactions energy: -534.257 where: short stacking energy: -240.349 Base-Backbone interact. energy: 0.054 local terms energy: -250.030175 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: -104.400 (S_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: 85 Temperature: 1.100000 Total energy: -785.166395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.166395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.166395 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -185.328 Base-Backbone interact. energy: -1.251 local terms energy: -245.714563 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -761.033880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.033880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.033880 (E_RNA) where: Base-Base interactions energy: -442.780 where: short stacking energy: -168.647 Base-Backbone interact. energy: 0.061 local terms energy: -210.314379 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -40.978 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: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -724.812323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.812323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.812323 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -188.709 Base-Backbone interact. energy: -1.050 local terms energy: -213.999398 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -47.080 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -691.911484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.911484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311484 (E_RNA) where: Base-Base interactions energy: -384.426 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.503 local terms energy: -204.382378 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -678.515174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.515174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515174 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -168.735 Base-Backbone interact. energy: -1.849 local terms energy: -200.580453 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -30.549 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: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -541.852354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.852354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452354 (E_RNA) where: Base-Base interactions energy: -283.959 where: short stacking energy: -129.581 Base-Backbone interact. energy: -0.006 local terms energy: -180.487624 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -32.630 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: 86 Temperature: 0.900000 Total energy: -1003.898109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.898109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.498109 (E_RNA) where: Base-Base interactions energy: -606.179 where: short stacking energy: -291.306 Base-Backbone interact. energy: -1.457 local terms energy: -291.862478 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -85.647 Dist. restrs. and SS energy: -104.400 (S_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: 86 Temperature: 0.950000 Total energy: -944.711264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.711264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.111264 (E_RNA) where: Base-Base interactions energy: -565.576 where: short stacking energy: -247.973 Base-Backbone interact. energy: -1.870 local terms energy: -274.664718 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -883.624628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.624628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.424628 (E_RNA) where: Base-Base interactions energy: -511.369 where: short stacking energy: -244.273 Base-Backbone interact. energy: -0.042 local terms energy: -266.013559 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -68.389 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -865.872416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.872416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.872416 (E_RNA) where: Base-Base interactions energy: -492.605 where: short stacking energy: -223.034 Base-Backbone interact. energy: -0.713 local terms energy: -264.554683 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -781.464548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.464548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.064548 (E_RNA) where: Base-Base interactions energy: -449.797 where: short stacking energy: -184.919 Base-Backbone interact. energy: -0.365 local terms energy: -226.902079 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -47.006 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -748.931019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.931019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.731019 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -204.178 Base-Backbone interact. energy: 0.147 local terms energy: -212.778307 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -740.966861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.966861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.566861 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -199.757 Base-Backbone interact. energy: -1.213 local terms energy: -226.236266 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -686.698206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.698206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298206 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -174.565 Base-Backbone interact. energy: 0.287 local terms energy: -191.061271 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -36.683 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -673.180860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.180860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980860 (E_RNA) where: Base-Base interactions energy: -359.305 where: short stacking energy: -162.899 Base-Backbone interact. energy: 1.312 local terms energy: -208.987756 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -33.788 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: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -532.670897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.270897 (E_RNA) where: Base-Base interactions energy: -274.600 where: short stacking energy: -120.555 Base-Backbone interact. energy: 2.277 local terms energy: -182.947745 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -20.276 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: 87 Temperature: 0.900000 Total energy: -1002.904852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.904852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.904852 (E_RNA) where: Base-Base interactions energy: -596.052 where: short stacking energy: -277.676 Base-Backbone interact. energy: -1.729 local terms energy: -297.123306 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -82.221 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: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -953.197333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.197333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.197333 (E_RNA) where: Base-Base interactions energy: -564.229 where: short stacking energy: -261.649 Base-Backbone interact. energy: 0.633 local terms energy: -281.601153 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -890.504512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.504512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.304512 (E_RNA) where: Base-Base interactions energy: -512.828 where: short stacking energy: -247.744 Base-Backbone interact. energy: -0.256 local terms energy: -271.221209 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -65.605 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -901.737434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.737434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.337434 (E_RNA) where: Base-Base interactions energy: -522.241 where: short stacking energy: -246.771 Base-Backbone interact. energy: -1.135 local terms energy: -273.962246 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -71.881 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -794.673183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.673183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.673183 (E_RNA) where: Base-Base interactions energy: -480.164 where: short stacking energy: -171.681 Base-Backbone interact. energy: 0.995 local terms energy: -207.504389 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -32.594 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: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -744.907775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.907775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.907775 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -197.594 Base-Backbone interact. energy: 5.456 local terms energy: -235.628348 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -764.642622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.642622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.442622 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -185.065 Base-Backbone interact. energy: -0.327 local terms energy: -228.621035 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -50.953 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -697.019884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.019884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019884 (E_RNA) where: Base-Base interactions energy: -395.481 where: short stacking energy: -178.333 Base-Backbone interact. energy: -1.109 local terms energy: -192.429743 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -37.210 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -648.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.768025 (E_RNA) where: Base-Base interactions energy: -361.650 where: short stacking energy: -162.025 Base-Backbone interact. energy: -1.722 local terms energy: -184.395275 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -33.246 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: 87 Temperature: 1.350000 Total energy: -531.535962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.335962 (E_RNA) where: Base-Base interactions energy: -278.589 where: short stacking energy: -127.150 Base-Backbone interact. energy: -0.349 local terms energy: -173.398239 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -999.426535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.426535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.226535 (E_RNA) where: Base-Base interactions energy: -588.592 where: short stacking energy: -284.131 Base-Backbone interact. energy: 0.032 local terms energy: -304.666962 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -59.709 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -87.243 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: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -967.724138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.724138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.124138 (E_RNA) where: Base-Base interactions energy: -574.902 where: short stacking energy: -263.502 Base-Backbone interact. energy: -3.108 local terms energy: -287.113956 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -61.254 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -909.475561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.475561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.475561 (E_RNA) where: Base-Base interactions energy: -525.155 where: short stacking energy: -260.318 Base-Backbone interact. energy: -0.749 local terms energy: -275.571843 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -79.649 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -877.551025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.551025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.551025 (E_RNA) where: Base-Base interactions energy: -526.937 where: short stacking energy: -227.478 Base-Backbone interact. energy: 1.446 local terms energy: -244.060358 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -55.292 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -824.451156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.451156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.251156 (E_RNA) where: Base-Base interactions energy: -497.754 where: short stacking energy: -201.783 Base-Backbone interact. energy: -1.905 local terms energy: -218.591707 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -49.322 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -739.221117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.221117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.221117 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -202.328 Base-Backbone interact. energy: -0.210 local terms energy: -221.262695 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -45.949 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -726.067132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.067132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.867132 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -190.857 Base-Backbone interact. energy: 1.201 local terms energy: -228.291174 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -44.484 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: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -726.223372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.223372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.823372 (E_RNA) where: Base-Base interactions energy: -402.296 where: short stacking energy: -185.090 Base-Backbone interact. energy: -0.267 local terms energy: -219.260739 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -38.713 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -660.455271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.455271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055271 (E_RNA) where: Base-Base interactions energy: -367.285 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.527 local terms energy: -188.243876 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: -104.400 (S_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: 88 Temperature: 1.350000 Total energy: -533.453616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.453616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.053616 (E_RNA) where: Base-Base interactions energy: -279.894 where: short stacking energy: -123.222 Base-Backbone interact. energy: 2.012 local terms energy: -178.172106 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -30.014 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: 89 Temperature: 0.900000 Total energy: -1007.685762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.685762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.685762 (E_RNA) where: Base-Base interactions energy: -604.008 where: short stacking energy: -289.889 Base-Backbone interact. energy: 0.493 local terms energy: -296.170592 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -83.503 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -939.374464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.374464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.974464 (E_RNA) where: Base-Base interactions energy: -544.369 where: short stacking energy: -249.707 Base-Backbone interact. energy: -0.596 local terms energy: -290.008982 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -76.476 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -882.348144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.348144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.348144 (E_RNA) where: Base-Base interactions energy: -508.147 where: short stacking energy: -238.627 Base-Backbone interact. energy: -0.816 local terms energy: -265.384663 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -64.459 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -885.449313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.449313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.049313 (E_RNA) where: Base-Base interactions energy: -521.683 where: short stacking energy: -237.204 Base-Backbone interact. energy: -0.280 local terms energy: -259.085907 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -59.600 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -837.384138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.384138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.384138 (E_RNA) where: Base-Base interactions energy: -505.146 where: short stacking energy: -210.560 Base-Backbone interact. energy: -1.303 local terms energy: -222.935359 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -48.320 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -730.599840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.599840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.599840 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.508 local terms energy: -238.896730 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -43.322 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -720.311610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.311610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.111610 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -170.762 Base-Backbone interact. energy: 0.061 local terms energy: -227.211602 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: -106.200 (S_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: 89 Temperature: 1.250000 Total energy: -741.500602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.500602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.300602 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -187.938 Base-Backbone interact. energy: -0.172 local terms energy: -223.204470 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -46.502 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -665.515877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.515877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515877 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.084 local terms energy: -188.045866 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -40.064 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -526.329189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.329189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.929189 (E_RNA) where: Base-Base interactions energy: -276.887 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.807 local terms energy: -171.235110 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -16.513 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: 90 Temperature: 0.900000 Total energy: -998.805503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.805503 (E_RNA) where: Base-Base interactions energy: -582.027 where: short stacking energy: -281.925 Base-Backbone interact. energy: -0.712 local terms energy: -308.066852 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -43.050 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -948.757841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.757841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.557841 (E_RNA) where: Base-Base interactions energy: -554.130 where: short stacking energy: -242.535 Base-Backbone interact. energy: -1.612 local terms energy: -286.815294 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -76.137 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -903.765867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.765867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.765867 (E_RNA) where: Base-Base interactions energy: -524.326 where: short stacking energy: -256.578 Base-Backbone interact. energy: 1.788 local terms energy: -273.227235 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -68.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -883.399735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.399735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.199735 (E_RNA) where: Base-Base interactions energy: -516.794 where: short stacking energy: -233.875 Base-Backbone interact. energy: -1.351 local terms energy: -259.054884 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -71.970 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -846.546621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.546621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.946621 (E_RNA) where: Base-Base interactions energy: -519.504 where: short stacking energy: -208.980 Base-Backbone interact. energy: -2.466 local terms energy: -221.976254 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -768.913520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.913520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.913520 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -203.588 Base-Backbone interact. energy: 0.666 local terms energy: -225.159999 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -50.932 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -705.301466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.301466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701466 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -198.862 Base-Backbone interact. energy: -0.789 local terms energy: -197.530759 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: -102.600 (S_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: 90 Temperature: 1.250000 Total energy: -710.145548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.145548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945548 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -176.597 Base-Backbone interact. energy: -2.043 local terms energy: -198.170942 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -42.207 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -655.608505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.608505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.408505 (E_RNA) where: Base-Base interactions energy: -351.323 where: short stacking energy: -157.042 Base-Backbone interact. energy: 2.667 local terms energy: -200.752478 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -33.115 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -639.991243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.991243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.991243 (E_RNA) where: Base-Base interactions energy: -342.304 where: short stacking energy: -146.426 Base-Backbone interact. energy: -1.812 local terms energy: -187.874871 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -20.326 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1001.364282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.364282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.364282 (E_RNA) where: Base-Base interactions energy: -613.198 where: short stacking energy: -284.297 Base-Backbone interact. energy: -0.902 local terms energy: -279.264312 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -81.412 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -944.480773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.480773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.480773 (E_RNA) where: Base-Base interactions energy: -551.603 where: short stacking energy: -253.260 Base-Backbone interact. energy: -2.076 local terms energy: -282.801843 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -35.091 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -919.924572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.924572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.924572 (E_RNA) where: Base-Base interactions energy: -532.980 where: short stacking energy: -261.175 Base-Backbone interact. energy: 1.252 local terms energy: -280.196680 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -82.273 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -892.624115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.624115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.624115 (E_RNA) where: Base-Base interactions energy: -527.809 where: short stacking energy: -233.814 Base-Backbone interact. energy: -0.943 local terms energy: -255.872047 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -65.669 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -860.875772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.875772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.875772 (E_RNA) where: Base-Base interactions energy: -527.111 where: short stacking energy: -212.129 Base-Backbone interact. energy: 0.220 local terms energy: -225.985138 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -48.326 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: 91 Temperature: 1.150000 Total energy: -745.237047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.237047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.037047 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -188.403 Base-Backbone interact. energy: -0.134 local terms energy: -227.748780 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -721.773283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.773283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.573283 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -189.392 Base-Backbone interact. energy: 0.484 local terms energy: -220.655222 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -44.228 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -693.861689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.861689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661689 (E_RNA) where: Base-Base interactions energy: -381.190 where: short stacking energy: -176.608 Base-Backbone interact. energy: -0.252 local terms energy: -206.219998 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -38.866 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -653.206107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.206107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206107 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -157.785 Base-Backbone interact. energy: 0.066 local terms energy: -201.344005 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -30.392 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -643.936600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.936600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.536600 (E_RNA) where: Base-Base interactions energy: -342.005 where: short stacking energy: -134.257 Base-Backbone interact. energy: -1.655 local terms energy: -195.876847 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -990.464293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.464293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.264293 (E_RNA) where: Base-Base interactions energy: -590.369 where: short stacking energy: -271.135 Base-Backbone interact. energy: -2.456 local terms energy: -291.439474 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -77.799 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: 92 Temperature: 0.950000 Total energy: -956.851967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.851967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.651967 (E_RNA) where: Base-Base interactions energy: -566.339 where: short stacking energy: -260.374 Base-Backbone interact. energy: 2.958 local terms energy: -287.271359 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -77.539 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -902.721353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.721353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.721353 (E_RNA) where: Base-Base interactions energy: -521.102 where: short stacking energy: -237.710 Base-Backbone interact. energy: -1.115 local terms energy: -272.503817 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -69.657 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -874.947384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.947384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.747384 (E_RNA) where: Base-Base interactions energy: -526.707 where: short stacking energy: -260.219 Base-Backbone interact. energy: 5.601 local terms energy: -247.641199 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -75.211 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -847.389755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.389755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.189755 (E_RNA) where: Base-Base interactions energy: -511.932 where: short stacking energy: -208.432 Base-Backbone interact. energy: -0.809 local terms energy: -228.448721 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -757.418880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.418880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.018880 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -192.351 Base-Backbone interact. energy: -0.366 local terms energy: -240.461159 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -47.157 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -693.527507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.527507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927507 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -171.037 Base-Backbone interact. energy: 0.364 local terms energy: -217.445102 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -39.911 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -698.783766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.783766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583766 (E_RNA) where: Base-Base interactions energy: -382.347 where: short stacking energy: -168.490 Base-Backbone interact. energy: 2.952 local terms energy: -213.188682 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: -106.200 (S_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: 92 Temperature: 1.300000 Total energy: -701.373127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.373127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.573127 (E_RNA) where: Base-Base interactions energy: -380.754 where: short stacking energy: -173.427 Base-Backbone interact. energy: 0.089 local terms energy: -219.907563 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -49.012 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: 92 Temperature: 1.350000 Total energy: -636.393531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.193531 (E_RNA) where: Base-Base interactions energy: -345.176 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.209 local terms energy: -184.808416 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -21.785 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1021.613387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.613387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.613387 (E_RNA) where: Base-Base interactions energy: -614.605 where: short stacking energy: -279.737 Base-Backbone interact. energy: -1.127 local terms energy: -297.881790 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -82.273 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: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -939.235141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.235141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.235141 (E_RNA) where: Base-Base interactions energy: -562.469 where: short stacking energy: -271.642 Base-Backbone interact. energy: -0.741 local terms energy: -268.024653 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -76.463 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -911.255474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.255474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.255474 (E_RNA) where: Base-Base interactions energy: -542.456 where: short stacking energy: -234.882 Base-Backbone interact. energy: -1.920 local terms energy: -258.879046 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -45.026 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -852.148887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.148887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.148887 (E_RNA) where: Base-Base interactions energy: -524.656 where: short stacking energy: -212.620 Base-Backbone interact. energy: -0.541 local terms energy: -218.952551 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -51.369 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -860.844187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.844187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.644187 (E_RNA) where: Base-Base interactions energy: -493.621 where: short stacking energy: -233.104 Base-Backbone interact. energy: 0.576 local terms energy: -261.598943 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -66.460 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -760.709213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.709213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.709213 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -187.425 Base-Backbone interact. energy: 1.907 local terms energy: -238.255872 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -44.012 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -689.475899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.475899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475899 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -157.270 Base-Backbone interact. energy: -1.822 local terms energy: -216.305352 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -29.122 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -743.494850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.494850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.494850 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.382 local terms energy: -230.941253 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: -108.000 (S_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: 93 Temperature: 1.300000 Total energy: -680.809233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.809233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409233 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -161.273 Base-Backbone interact. energy: -1.814 local terms energy: -200.053896 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: -104.400 (S_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: 93 Temperature: 1.350000 Total energy: -631.297117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.297117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.897117 (E_RNA) where: Base-Base interactions energy: -340.931 where: short stacking energy: -154.069 Base-Backbone interact. energy: 3.886 local terms energy: -189.851576 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: -104.400 (S_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: 94 Temperature: 0.900000 Total energy: -1018.145921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.145921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.145921 (E_RNA) where: Base-Base interactions energy: -621.642 where: short stacking energy: -284.581 Base-Backbone interact. energy: -0.976 local terms energy: -287.527522 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -79.324 Dist. restrs. and SS energy: -108.000 (S_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: 94 Temperature: 0.950000 Total energy: -942.766120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.766120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.566120 (E_RNA) where: Base-Base interactions energy: -560.047 where: short stacking energy: -258.962 Base-Backbone interact. energy: 0.095 local terms energy: -276.613625 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -75.616 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -892.529583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.529583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.129583 (E_RNA) where: Base-Base interactions energy: -519.465 where: short stacking energy: -224.365 Base-Backbone interact. energy: -1.498 local terms energy: -267.166410 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -61.227 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -859.792857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.792857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.792857 (E_RNA) where: Base-Base interactions energy: -521.394 where: short stacking energy: -206.286 Base-Backbone interact. energy: -0.650 local terms energy: -229.748829 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -48.304 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -837.682505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.682505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.682505 (E_RNA) where: Base-Base interactions energy: -476.900 where: short stacking energy: -217.206 Base-Backbone interact. energy: -0.456 local terms energy: -252.326445 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -65.415 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -751.510598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.510598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.310598 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -185.554 Base-Backbone interact. energy: -0.453 local terms energy: -232.271614 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -51.059 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -774.225148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.225148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.025148 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -187.487 Base-Backbone interact. energy: 1.041 local terms energy: -238.871309 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -51.424 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -687.477297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.477297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477297 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -182.241 Base-Backbone interact. energy: 0.020 local terms energy: -191.880263 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -46.532 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -691.059286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.859286 (E_RNA) where: Base-Base interactions energy: -368.759 where: short stacking energy: -163.782 Base-Backbone interact. energy: -1.140 local terms energy: -214.960674 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -36.682 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: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -661.026774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.026774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026774 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -167.499 Base-Backbone interact. energy: 2.627 local terms energy: -191.228071 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -28.253 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -999.232652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.232652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.032652 (E_RNA) where: Base-Base interactions energy: -597.414 where: short stacking energy: -271.814 Base-Backbone interact. energy: -1.903 local terms energy: -293.715286 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -925.250050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.250050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.250050 (E_RNA) where: Base-Base interactions energy: -537.184 where: short stacking energy: -232.583 Base-Backbone interact. energy: 0.012 local terms energy: -280.078095 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -65.245 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: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -929.115798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.115798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.715798 (E_RNA) where: Base-Base interactions energy: -533.175 where: short stacking energy: -252.497 Base-Backbone interact. energy: -2.452 local terms energy: -289.089075 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -76.682 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -876.360743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.360743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.360743 (E_RNA) where: Base-Base interactions energy: -522.840 where: short stacking energy: -204.877 Base-Backbone interact. energy: 0.383 local terms energy: -245.903471 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -821.402704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.402704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.402704 (E_RNA) where: Base-Base interactions energy: -458.405 where: short stacking energy: -208.782 Base-Backbone interact. energy: 0.459 local terms energy: -255.457205 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -56.398 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -754.429617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.429617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.229617 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -211.983 Base-Backbone interact. energy: -1.135 local terms energy: -226.851207 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: -106.200 (S_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: 95 Temperature: 1.200000 Total energy: -700.620886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220886 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -180.824 Base-Backbone interact. energy: 0.171 local terms energy: -190.925941 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -708.863666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.863666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663666 (E_RNA) where: Base-Base interactions energy: -384.568 where: short stacking energy: -182.518 Base-Backbone interact. energy: 0.242 local terms energy: -218.337851 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -34.200 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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -647.325364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.325364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.525364 (E_RNA) where: Base-Base interactions energy: -339.648 where: short stacking energy: -140.558 Base-Backbone interact. energy: 2.343 local terms energy: -209.220766 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -30.617 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: 95 Temperature: 1.350000 Total energy: -622.073920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.073920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.473920 (E_RNA) where: Base-Base interactions energy: -340.949 where: short stacking energy: -148.441 Base-Backbone interact. energy: 5.220 local terms energy: -183.745772 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1002.534038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.534038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.334038 (E_RNA) where: Base-Base interactions energy: -597.676 where: short stacking energy: -280.702 Base-Backbone interact. energy: -0.628 local terms energy: -298.030904 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -84.605 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -909.356750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.356750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.356750 (E_RNA) where: Base-Base interactions energy: -538.597 where: short stacking energy: -235.738 Base-Backbone interact. energy: -1.448 local terms energy: -261.311529 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -58.301 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -918.994249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.994249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.994249 (E_RNA) where: Base-Base interactions energy: -546.033 where: short stacking energy: -257.791 Base-Backbone interact. energy: -0.664 local terms energy: -264.297309 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -73.711 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -886.073350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.073350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.673350 (E_RNA) where: Base-Base interactions energy: -543.572 where: short stacking energy: -206.396 Base-Backbone interact. energy: -0.828 local terms energy: -237.272987 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: -104.400 (S_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: 96 Temperature: 1.100000 Total energy: -815.443099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.443099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.243099 (E_RNA) where: Base-Base interactions energy: -470.811 where: short stacking energy: -223.759 Base-Backbone interact. energy: 0.257 local terms energy: -238.689781 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -56.081 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -741.413874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.413874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.213874 (E_RNA) where: Base-Base interactions energy: -402.715 where: short stacking energy: -190.955 Base-Backbone interact. energy: -2.020 local terms energy: -230.479040 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: -106.200 (S_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: 96 Temperature: 1.200000 Total energy: -699.537803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.537803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537803 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.502 local terms energy: -200.376961 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -29.535 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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -712.926370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.926370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.726370 (E_RNA) where: Base-Base interactions energy: -380.720 where: short stacking energy: -172.562 Base-Backbone interact. energy: 0.457 local terms energy: -226.463007 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: -106.200 (S_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: 96 Temperature: 1.300000 Total energy: -677.432706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.432706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032706 (E_RNA) where: Base-Base interactions energy: -350.105 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.051 local terms energy: -222.876777 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: -104.400 (S_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: 96 Temperature: 1.350000 Total energy: -627.789048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.789048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389048 (E_RNA) where: Base-Base interactions energy: -342.355 where: short stacking energy: -138.182 Base-Backbone interact. energy: 1.456 local terms energy: -182.489154 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1016.870834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.870834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.470834 (E_RNA) where: Base-Base interactions energy: -605.031 where: short stacking energy: -289.053 Base-Backbone interact. energy: -0.664 local terms energy: -306.775497 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -82.630 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -936.986184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.986184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.986184 (E_RNA) where: Base-Base interactions energy: -540.743 where: short stacking energy: -266.084 Base-Backbone interact. energy: 0.076 local terms energy: -288.319176 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -44.273 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -911.123656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.123656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.723656 (E_RNA) where: Base-Base interactions energy: -544.641 where: short stacking energy: -243.988 Base-Backbone interact. energy: -1.021 local terms energy: -261.061037 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -70.217 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -878.010384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.010384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.610384 (E_RNA) where: Base-Base interactions energy: -542.578 where: short stacking energy: -218.753 Base-Backbone interact. energy: -0.069 local terms energy: -230.963593 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -52.359 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -846.050445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.050445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.850445 (E_RNA) where: Base-Base interactions energy: -491.365 where: short stacking energy: -223.354 Base-Backbone interact. energy: -1.548 local terms energy: -246.937496 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -57.234 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -734.656417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.656417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.256417 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -185.216 Base-Backbone interact. energy: -0.512 local terms energy: -239.283129 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: -104.400 (S_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: -696.315681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.315681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315681 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.414 local terms energy: -213.661562 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: -108.000 (S_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: 97 Temperature: 1.250000 Total energy: -708.871535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.871535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671535 (E_RNA) where: Base-Base interactions energy: -376.315 where: short stacking energy: -175.721 Base-Backbone interact. energy: 2.697 local terms energy: -229.053444 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -40.576 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -669.379812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.379812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979812 (E_RNA) where: Base-Base interactions energy: -372.258 where: short stacking energy: -176.048 Base-Backbone interact. energy: -0.135 local terms energy: -192.586678 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -45.977 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -639.171331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571331 (E_RNA) where: Base-Base interactions energy: -345.969 where: short stacking energy: -140.403 Base-Backbone interact. energy: 1.569 local terms energy: -192.170484 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1019.098491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.098491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.898491 (E_RNA) where: Base-Base interactions energy: -612.890 where: short stacking energy: -300.631 Base-Backbone interact. energy: -0.671 local terms energy: -299.336558 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -88.993 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -929.541154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.541154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.541154 (E_RNA) where: Base-Base interactions energy: -540.613 where: short stacking energy: -259.330 Base-Backbone interact. energy: -1.195 local terms energy: -279.733140 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -68.751 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -921.040070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.040070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.040070 (E_RNA) where: Base-Base interactions energy: -543.522 where: short stacking energy: -246.360 Base-Backbone interact. energy: -2.117 local terms energy: -267.400983 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -60.928 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -899.416744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.416744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.016744 (E_RNA) where: Base-Base interactions energy: -541.875 where: short stacking energy: -215.095 Base-Backbone interact. energy: 1.035 local terms energy: -254.176771 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -53.444 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -893.196961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.196961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.196961 (E_RNA) where: Base-Base interactions energy: -521.011 where: short stacking energy: -239.276 Base-Backbone interact. energy: -0.059 local terms energy: -264.126252 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -62.947 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -740.033941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.033941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.833941 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -188.114 Base-Backbone interact. energy: 0.168 local terms energy: -242.795007 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -42.058 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -724.190531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.190531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.990531 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -161.128 Base-Backbone interact. energy: -1.412 local terms energy: -226.974372 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: -106.200 (S_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: -692.395171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.395171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395171 (E_RNA) where: Base-Base interactions energy: -373.138 where: short stacking energy: -161.179 Base-Backbone interact. energy: 0.538 local terms energy: -211.795688 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -31.502 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -656.144102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.144102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944102 (E_RNA) where: Base-Base interactions energy: -343.544 where: short stacking energy: -152.310 Base-Backbone interact. energy: 0.030 local terms energy: -206.430671 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -631.308453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.308453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908453 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -140.145 Base-Backbone interact. energy: 1.725 local terms energy: -193.475723 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -23.667 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1017.467147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.467147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.267147 (E_RNA) where: Base-Base interactions energy: -607.863 where: short stacking energy: -290.493 Base-Backbone interact. energy: -1.561 local terms energy: -301.843429 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -85.957 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: 99 Temperature: 0.950000 Total energy: -954.166429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.166429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.166429 (E_RNA) where: Base-Base interactions energy: -566.406 where: short stacking energy: -258.683 Base-Backbone interact. energy: -0.204 local terms energy: -279.556455 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -75.209 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: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -916.341419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.341419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.341419 (E_RNA) where: Base-Base interactions energy: -544.838 where: short stacking energy: -249.633 Base-Backbone interact. energy: -0.492 local terms energy: -263.011833 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -77.186 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -894.771504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.771504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.571504 (E_RNA) where: Base-Base interactions energy: -553.318 where: short stacking energy: -210.688 Base-Backbone interact. energy: 0.668 local terms energy: -235.921099 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: -106.200 (S_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: -806.454190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.454190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.454190 (E_RNA) where: Base-Base interactions energy: -466.708 where: short stacking energy: -198.918 Base-Backbone interact. energy: -1.310 local terms energy: -230.436493 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -55.372 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -753.229491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.229491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.229491 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -201.801 Base-Backbone interact. energy: 1.245 local terms energy: -225.651514 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -59.967 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -743.501914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.501914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.301914 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -202.236 Base-Backbone interact. energy: 0.492 local terms energy: -235.808849 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -50.843 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -700.183483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.183483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183483 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.936 local terms energy: -199.537344 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -33.817 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -648.595869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.595869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.595869 (E_RNA) where: Base-Base interactions energy: -357.590 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.914 local terms energy: -182.091851 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -20.179 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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -661.454237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.454237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254237 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.776 local terms energy: -192.949747 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: -106.200 (S_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: 100 Temperature: 0.900000 Total energy: -1008.322717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.322717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.122717 (E_RNA) where: Base-Base interactions energy: -600.845 where: short stacking energy: -276.270 Base-Backbone interact. energy: -0.809 local terms energy: -300.468784 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -88.116 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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -947.540795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.540795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.540795 (E_RNA) where: Base-Base interactions energy: -558.512 where: short stacking energy: -266.398 Base-Backbone interact. energy: -1.253 local terms energy: -279.775208 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: -108.000 (S_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: 100 Temperature: 1.000000 Total energy: -934.346056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.346056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.346056 (E_RNA) where: Base-Base interactions energy: -548.995 where: short stacking energy: -273.408 Base-Backbone interact. energy: 0.092 local terms energy: -286.443119 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -76.997 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -857.101263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.101263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.901263 (E_RNA) where: Base-Base interactions energy: -503.120 where: short stacking energy: -204.772 Base-Backbone interact. energy: -1.675 local terms energy: -246.106240 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -53.685 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -825.804745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.804745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.404745 (E_RNA) where: Base-Base interactions energy: -476.421 where: short stacking energy: -210.988 Base-Backbone interact. energy: -0.373 local terms energy: -244.610142 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -56.098 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -782.387756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.387756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.187756 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -201.303 Base-Backbone interact. energy: -0.587 local terms energy: -243.043180 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: -106.200 (S_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: 100 Temperature: 1.200000 Total energy: -741.830166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.830166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.230166 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -181.146 Base-Backbone interact. energy: 2.804 local terms energy: -236.781069 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -740.634661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.634661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.434661 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -200.702 Base-Backbone interact. energy: -0.106 local terms energy: -222.963122 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -58.872 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -674.055045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.055045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.055045 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.626 local terms energy: -202.360299 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -31.402 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -610.185633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.185633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.185633 (E_RNA) where: Base-Base interactions energy: -327.620 where: short stacking energy: -141.869 Base-Backbone interact. energy: 1.395 local terms energy: -175.960425 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: -108.000 (S_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: 101 Temperature: 0.900000 Total energy: -1009.454331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.454331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.454331 (E_RNA) where: Base-Base interactions energy: -597.554 where: short stacking energy: -281.857 Base-Backbone interact. energy: -1.020 local terms energy: -302.879998 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -62.382 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -88.309 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -942.754119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.754119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.754119 (E_RNA) where: Base-Base interactions energy: -548.915 where: short stacking energy: -267.890 Base-Backbone interact. energy: -0.801 local terms energy: -285.037941 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -74.757 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -908.175296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.175296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.175296 (E_RNA) where: Base-Base interactions energy: -524.668 where: short stacking energy: -237.475 Base-Backbone interact. energy: -0.057 local terms energy: -275.450846 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -63.520 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -61.801 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: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -875.192205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.192205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.992205 (E_RNA) where: Base-Base interactions energy: -524.243 where: short stacking energy: -206.319 Base-Backbone interact. energy: -0.701 local terms energy: -244.048354 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -50.549 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -855.153049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.153049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.153049 (E_RNA) where: Base-Base interactions energy: -487.641 where: short stacking energy: -223.557 Base-Backbone interact. energy: -1.164 local terms energy: -258.347460 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -55.085 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -784.213837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.213837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.613837 (E_RNA) where: Base-Base interactions energy: -452.077 where: short stacking energy: -192.199 Base-Backbone interact. energy: -1.918 local terms energy: -227.619131 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: -102.600 (S_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: 101 Temperature: 1.200000 Total energy: -707.066914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.066914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866914 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.801 local terms energy: -209.877966 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -46.369 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -724.936081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.936081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.536081 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -184.079 Base-Backbone interact. energy: -0.450 local terms energy: -224.911721 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -46.606 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: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -662.983014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.983014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.783014 (E_RNA) where: Base-Base interactions energy: -369.101 where: short stacking energy: -155.738 Base-Backbone interact. energy: 4.207 local terms energy: -191.889507 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -26.480 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -615.265903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.265903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865903 (E_RNA) where: Base-Base interactions energy: -334.757 where: short stacking energy: -141.639 Base-Backbone interact. energy: 2.404 local terms energy: -178.512905 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: -104.400 (S_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: -1014.886294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.886294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.686294 (E_RNA) where: Base-Base interactions energy: -604.529 where: short stacking energy: -283.329 Base-Backbone interact. energy: -0.910 local terms energy: -303.247010 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -83.276 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -936.447888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.447888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.447888 (E_RNA) where: Base-Base interactions energy: -544.413 where: short stacking energy: -260.327 Base-Backbone interact. energy: -0.611 local terms energy: -283.424053 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -71.847 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: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -894.129327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.129327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.129327 (E_RNA) where: Base-Base interactions energy: -534.315 where: short stacking energy: -223.721 Base-Backbone interact. energy: -0.737 local terms energy: -251.076801 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -56.062 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -874.632234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.632234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.632234 (E_RNA) where: Base-Base interactions energy: -508.900 where: short stacking energy: -231.939 Base-Backbone interact. energy: -3.045 local terms energy: -254.687480 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -66.810 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -855.075585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.075585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.075585 (E_RNA) where: Base-Base interactions energy: -497.409 where: short stacking energy: -218.122 Base-Backbone interact. energy: -0.578 local terms energy: -249.089069 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -56.594 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -841.427398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.427398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.027398 (E_RNA) where: Base-Base interactions energy: -481.592 where: short stacking energy: -227.992 Base-Backbone interact. energy: -0.795 local terms energy: -254.640190 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -65.813 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -753.349768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.349768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.149768 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -221.284 Base-Backbone interact. energy: 1.046 local terms energy: -218.309094 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -57.233 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -686.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029526 (E_RNA) where: Base-Base interactions energy: -353.917 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.620 local terms energy: -223.492429 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -41.994 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -669.152619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.152619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.152619 (E_RNA) where: Base-Base interactions energy: -351.058 where: short stacking energy: -147.493 Base-Backbone interact. energy: -1.205 local terms energy: -208.889715 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -26.991 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -629.181097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.181097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.181097 (E_RNA) where: Base-Base interactions energy: -334.216 where: short stacking energy: -128.500 Base-Backbone interact. energy: -0.274 local terms energy: -186.690139 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1037.576425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.576425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.576425 (E_RNA) where: Base-Base interactions energy: -621.535 where: short stacking energy: -293.238 Base-Backbone interact. energy: -2.288 local terms energy: -305.753689 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -89.129 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -940.930285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.930285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.930285 (E_RNA) where: Base-Base interactions energy: -543.478 where: short stacking energy: -263.045 Base-Backbone interact. energy: -0.853 local terms energy: -288.599811 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -85.691 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -912.748111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.748111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.748111 (E_RNA) where: Base-Base interactions energy: -551.350 where: short stacking energy: -231.411 Base-Backbone interact. energy: -2.939 local terms energy: -250.458653 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -66.763 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -891.859434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.859434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.859434 (E_RNA) where: Base-Base interactions energy: -524.615 where: short stacking energy: -240.714 Base-Backbone interact. energy: -1.627 local terms energy: -257.617818 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -57.987 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -853.016990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.016990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.816990 (E_RNA) where: Base-Base interactions energy: -489.237 where: short stacking energy: -225.295 Base-Backbone interact. energy: 1.957 local terms energy: -259.536980 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -71.293 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -838.928538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.928538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.928538 (E_RNA) where: Base-Base interactions energy: -486.943 where: short stacking energy: -225.562 Base-Backbone interact. energy: -1.892 local terms energy: -242.093576 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -766.572424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.572424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.372425 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -206.868 Base-Backbone interact. energy: -0.037 local terms energy: -233.827582 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -56.649 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -687.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958863 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -165.035 Base-Backbone interact. energy: 0.756 local terms energy: -211.736949 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -32.417 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -657.868290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.868290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268290 (E_RNA) where: Base-Base interactions energy: -362.295 where: short stacking energy: -168.350 Base-Backbone interact. energy: 0.783 local terms energy: -193.756180 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -35.743 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -620.772686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.772686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.172686 (E_RNA) where: Base-Base interactions energy: -314.598 where: short stacking energy: -124.068 Base-Backbone interact. energy: -1.445 local terms energy: -202.128765 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: -102.600 (S_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: -1029.609497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.609497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.609497 (E_RNA) where: Base-Base interactions energy: -614.415 where: short stacking energy: -289.559 Base-Backbone interact. energy: -1.161 local terms energy: -306.033522 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -89.500 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -942.743440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.743440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.743440 (E_RNA) where: Base-Base interactions energy: -542.316 where: short stacking energy: -258.749 Base-Backbone interact. energy: 0.139 local terms energy: -292.565569 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -78.879 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -904.606427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.606427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.606427 (E_RNA) where: Base-Base interactions energy: -532.751 where: short stacking energy: -236.174 Base-Backbone interact. energy: 4.726 local terms energy: -268.581450 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -44.745 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -872.568893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.568893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.568893 (E_RNA) where: Base-Base interactions energy: -500.181 where: short stacking energy: -229.266 Base-Backbone interact. energy: -1.813 local terms energy: -262.575005 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -861.968044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.968044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.968044 (E_RNA) where: Base-Base interactions energy: -491.803 where: short stacking energy: -228.958 Base-Backbone interact. energy: 2.376 local terms energy: -264.541088 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -786.055245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.055245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.855245 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -192.101 Base-Backbone interact. energy: 0.101 local terms energy: -250.439851 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -53.931 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -733.455846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.455846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.255846 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -194.359 Base-Backbone interact. energy: 0.453 local terms energy: -199.706679 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -46.498 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -732.077333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.077333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.077333 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -180.143 Base-Backbone interact. energy: -1.684 local terms energy: -231.412853 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -657.963002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.963002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.363002 (E_RNA) where: Base-Base interactions energy: -352.957 where: short stacking energy: -167.482 Base-Backbone interact. energy: 0.257 local terms energy: -202.662745 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -628.801907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.801907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401907 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -151.040 Base-Backbone interact. energy: 0.008 local terms energy: -172.248394 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -17.660 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1025.811574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.811574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.811574 (E_RNA) where: Base-Base interactions energy: -619.204 where: short stacking energy: -289.649 Base-Backbone interact. energy: -0.765 local terms energy: -297.842100 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -84.688 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -964.758317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.758317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.758317 (E_RNA) where: Base-Base interactions energy: -571.474 where: short stacking energy: -253.784 Base-Backbone interact. energy: 1.169 local terms energy: -286.452598 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -69.025 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -913.735805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.735805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.735805 (E_RNA) where: Base-Base interactions energy: -532.370 where: short stacking energy: -254.061 Base-Backbone interact. energy: -0.261 local terms energy: -273.105254 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -64.372 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: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -875.737935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.737935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.337935 (E_RNA) where: Base-Base interactions energy: -495.728 where: short stacking energy: -228.915 Base-Backbone interact. energy: -0.216 local terms energy: -275.394069 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -883.049409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.049409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.849409 (E_RNA) where: Base-Base interactions energy: -512.711 where: short stacking energy: -224.682 Base-Backbone interact. energy: -0.023 local terms energy: -264.115395 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -802.009395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.009395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.009395 (E_RNA) where: Base-Base interactions energy: -452.132 where: short stacking energy: -219.520 Base-Backbone interact. energy: 1.495 local terms energy: -243.372763 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -51.686 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -748.035874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.035874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.435874 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -198.181 Base-Backbone interact. energy: 0.999 local terms energy: -225.201670 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: -102.600 (S_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: 105 Temperature: 1.250000 Total energy: -739.104298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.104298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.104298 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.060 local terms energy: -231.721016 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -641.509675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.509675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.309675 (E_RNA) where: Base-Base interactions energy: -356.030 where: short stacking energy: -174.486 Base-Backbone interact. energy: 2.353 local terms energy: -181.632824 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -32.927 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -624.682081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.682081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682081 (E_RNA) where: Base-Base interactions energy: -335.893 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.160 local terms energy: -180.628907 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -23.575 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1013.448768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.448768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.448768 (E_RNA) where: Base-Base interactions energy: -600.747 where: short stacking energy: -284.276 Base-Backbone interact. energy: 2.456 local terms energy: -307.158036 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -90.333 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -942.113717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.113717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.113717 (E_RNA) where: Base-Base interactions energy: -573.286 where: short stacking energy: -242.964 Base-Backbone interact. energy: 0.439 local terms energy: -261.266499 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -71.125 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -901.223860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.223860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.223860 (E_RNA) where: Base-Base interactions energy: -521.607 where: short stacking energy: -238.375 Base-Backbone interact. energy: -1.608 local terms energy: -270.008795 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -70.121 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -911.151590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.151590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.551590 (E_RNA) where: Base-Base interactions energy: -531.291 where: short stacking energy: -264.837 Base-Backbone interact. energy: -0.621 local terms energy: -276.639679 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -79.613 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: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -837.762814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.762814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.562814 (E_RNA) where: Base-Base interactions energy: -497.958 where: short stacking energy: -222.896 Base-Backbone interact. energy: -1.825 local terms energy: -231.779578 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -51.743 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -810.385227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.385227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.385227 (E_RNA) where: Base-Base interactions energy: -454.903 where: short stacking energy: -216.132 Base-Backbone interact. energy: -1.429 local terms energy: -246.053228 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -56.876 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -760.098859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.098859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.498859 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -205.849 Base-Backbone interact. energy: -0.083 local terms energy: -241.446000 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: -102.600 (S_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: 106 Temperature: 1.250000 Total energy: -684.712811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.712811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512811 (E_RNA) where: Base-Base interactions energy: -377.596 where: short stacking energy: -164.117 Base-Backbone interact. energy: 0.459 local terms energy: -201.375660 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -38.945 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -632.432118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.432118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.232118 (E_RNA) where: Base-Base interactions energy: -323.133 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.819 local terms energy: -202.279495 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -24.504 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -639.880949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.880949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.680949 (E_RNA) where: Base-Base interactions energy: -345.237 where: short stacking energy: -146.055 Base-Backbone interact. energy: -2.777 local terms energy: -185.667340 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: -106.200 (S_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: 107 Temperature: 0.900000 Total energy: -1029.703444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.703444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.703444 (E_RNA) where: Base-Base interactions energy: -620.076 where: short stacking energy: -284.741 Base-Backbone interact. energy: -0.188 local terms energy: -301.438813 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -58.712 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -84.584 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -946.135746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.135746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.935746 (E_RNA) where: Base-Base interactions energy: -584.963 where: short stacking energy: -245.309 Base-Backbone interact. energy: -0.637 local terms energy: -254.335911 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -59.636 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: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -929.032533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.032533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.032533 (E_RNA) where: Base-Base interactions energy: -545.946 where: short stacking energy: -261.232 Base-Backbone interact. energy: -1.022 local terms energy: -274.064557 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -77.785 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: 107 Temperature: 1.050000 Total energy: -878.179520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.179520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.179520 (E_RNA) where: Base-Base interactions energy: -512.232 where: short stacking energy: -223.357 Base-Backbone interact. energy: -1.320 local terms energy: -256.627879 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -58.419 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -870.290798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.290798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.290798 (E_RNA) where: Base-Base interactions energy: -492.638 where: short stacking energy: -229.293 Base-Backbone interact. energy: 0.263 local terms energy: -269.915676 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -67.447 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: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -770.433974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.433974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.233974 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -204.770 Base-Backbone interact. energy: -0.283 local terms energy: -244.277518 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -61.854 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: 107 Temperature: 1.200000 Total energy: -765.745328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.745328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.745328 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -197.388 Base-Backbone interact. energy: -2.005 local terms energy: -218.528277 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -48.900 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: 107 Temperature: 1.250000 Total energy: -663.681423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.681423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481423 (E_RNA) where: Base-Base interactions energy: -351.919 where: short stacking energy: -142.343 Base-Backbone interact. energy: -1.218 local terms energy: -204.343751 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -28.249 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -672.858353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.858353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458353 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -172.866 Base-Backbone interact. energy: -1.505 local terms energy: -206.797310 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -618.253185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.053185 (E_RNA) where: Base-Base interactions energy: -339.854 where: short stacking energy: -146.379 Base-Backbone interact. energy: -1.321 local terms energy: -170.877757 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -21.487 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1021.198661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.198661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.198661 (E_RNA) where: Base-Base interactions energy: -614.151 where: short stacking energy: -289.906 Base-Backbone interact. energy: -1.028 local terms energy: -298.019840 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -48.952 tors. eta vs tors. theta energy: -88.663 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -931.592202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.592202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.592202 (E_RNA) where: Base-Base interactions energy: -558.655 where: short stacking energy: -243.534 Base-Backbone interact. energy: 1.097 local terms energy: -266.033843 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -61.892 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: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -925.451136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.451136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.451136 (E_RNA) where: Base-Base interactions energy: -527.716 where: short stacking energy: -254.220 Base-Backbone interact. energy: 0.371 local terms energy: -290.105537 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -71.487 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -897.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.625497 (E_RNA) where: Base-Base interactions energy: -523.947 where: short stacking energy: -238.943 Base-Backbone interact. energy: -1.815 local terms energy: -265.862735 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -68.422 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: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -873.123740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.123740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.923740 (E_RNA) where: Base-Base interactions energy: -506.870 where: short stacking energy: -249.624 Base-Backbone interact. energy: -0.873 local terms energy: -259.181005 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: -106.200 (S_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: 108 Temperature: 1.150000 Total energy: -721.958791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.958791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.758791 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -190.352 Base-Backbone interact. energy: -1.333 local terms energy: -206.995739 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -41.201 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: 108 Temperature: 1.200000 Total energy: -754.252932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.252932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.852932 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -196.622 Base-Backbone interact. energy: -0.511 local terms energy: -220.326800 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -640.670960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.670960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.070960 (E_RNA) where: Base-Base interactions energy: -345.935 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.822 local terms energy: -191.314369 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -28.197 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: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -646.664552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.664552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264552 (E_RNA) where: Base-Base interactions energy: -335.011 where: short stacking energy: -140.178 Base-Backbone interact. energy: 1.021 local terms energy: -208.274336 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -21.494 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: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -589.683302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.083302 (E_RNA) where: Base-Base interactions energy: -322.602 where: short stacking energy: -131.329 Base-Backbone interact. energy: -1.336 local terms energy: -163.145279 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -16.554 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1022.875484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.875484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.875484 (E_RNA) where: Base-Base interactions energy: -620.468 where: short stacking energy: -286.193 Base-Backbone interact. energy: 0.315 local terms energy: -294.722348 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -82.083 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -933.268086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.268086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.268086 (E_RNA) where: Base-Base interactions energy: -574.615 where: short stacking energy: -241.419 Base-Backbone interact. energy: -0.592 local terms energy: -250.061326 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -53.559 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: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -906.829835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.629835 (E_RNA) where: Base-Base interactions energy: -518.728 where: short stacking energy: -248.948 Base-Backbone interact. energy: -0.176 local terms energy: -281.725882 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -52.027 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -920.940155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.940155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.940155 (E_RNA) where: Base-Base interactions energy: -563.239 where: short stacking energy: -259.991 Base-Backbone interact. energy: 1.137 local terms energy: -250.837353 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -65.381 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -859.884331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.884331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.684331 (E_RNA) where: Base-Base interactions energy: -496.852 where: short stacking energy: -224.883 Base-Backbone interact. energy: 1.128 local terms energy: -257.959808 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -67.368 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: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -762.043540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.043540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.643540 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -187.441 Base-Backbone interact. energy: -0.993 local terms energy: -232.742565 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -720.715547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.715547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.315547 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.897 local terms energy: -227.887132 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -35.407 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -674.312144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.312144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.312144 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -177.459 Base-Backbone interact. energy: -0.379 local terms energy: -192.764378 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -652.157622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.157622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.957622 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -139.309 Base-Backbone interact. energy: 2.254 local terms energy: -202.504436 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -594.266440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266440 (E_RNA) where: Base-Base interactions energy: -329.766 where: short stacking energy: -128.471 Base-Backbone interact. energy: 2.185 local terms energy: -158.685437 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -12.084 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1024.901243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.901243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.701243 (E_RNA) where: Base-Base interactions energy: -611.682 where: short stacking energy: -295.289 Base-Backbone interact. energy: -2.912 local terms energy: -304.106879 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -87.338 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -927.459000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.459000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.459000 (E_RNA) where: Base-Base interactions energy: -560.932 where: short stacking energy: -234.567 Base-Backbone interact. energy: -0.529 local terms energy: -257.997876 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -866.030267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.030267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.030267 (E_RNA) where: Base-Base interactions energy: -494.385 where: short stacking energy: -215.426 Base-Backbone interact. energy: -0.824 local terms energy: -262.821352 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: -108.000 (S_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: 110 Temperature: 1.050000 Total energy: -908.689634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.689634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.289634 (E_RNA) where: Base-Base interactions energy: -526.720 where: short stacking energy: -243.672 Base-Backbone interact. energy: 0.388 local terms energy: -277.958156 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -73.385 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -866.773247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.773247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.573247 (E_RNA) where: Base-Base interactions energy: -501.421 where: short stacking energy: -244.986 Base-Backbone interact. energy: -0.633 local terms energy: -258.519646 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -787.570974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.570974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.570974 (E_RNA) where: Base-Base interactions energy: -464.687 where: short stacking energy: -207.952 Base-Backbone interact. energy: -0.910 local terms energy: -213.974008 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -718.366911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.366911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166911 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -196.745 Base-Backbone interact. energy: -0.696 local terms energy: -202.813931 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: -106.200 (S_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: -661.195180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.195180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795180 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -160.740 Base-Backbone interact. energy: 0.157 local terms energy: -211.304839 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -41.703 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -673.196559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.196559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996559 (E_RNA) where: Base-Base interactions energy: -371.906 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.503 local terms energy: -194.588305 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -36.668 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -622.571258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.571258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.371258 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.997 local terms energy: -180.063686 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -21.848 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1029.318745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.318745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.118745 (E_RNA) where: Base-Base interactions energy: -613.965 where: short stacking energy: -293.890 Base-Backbone interact. energy: -1.557 local terms energy: -307.596645 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -89.539 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -922.552758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.552758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.552758 (E_RNA) where: Base-Base interactions energy: -558.256 where: short stacking energy: -234.152 Base-Backbone interact. energy: -1.155 local terms energy: -255.141573 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -901.080834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.080834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.080834 (E_RNA) where: Base-Base interactions energy: -532.522 where: short stacking energy: -238.585 Base-Backbone interact. energy: -2.251 local terms energy: -258.308309 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -65.577 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -888.423467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.423467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.223467 (E_RNA) where: Base-Base interactions energy: -533.586 where: short stacking energy: -243.200 Base-Backbone interact. energy: 0.554 local terms energy: -249.191295 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -68.425 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -840.605268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.605268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.605268 (E_RNA) where: Base-Base interactions energy: -478.228 where: short stacking energy: -219.809 Base-Backbone interact. energy: -1.604 local terms energy: -252.773253 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: -108.000 (S_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: 111 Temperature: 1.150000 Total energy: -734.044677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.044677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.644677 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -180.562 Base-Backbone interact. energy: -1.251 local terms energy: -234.622493 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -41.353 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -713.501947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901947 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.482 local terms energy: -215.131001 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -42.349 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -686.836490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.836490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836490 (E_RNA) where: Base-Base interactions energy: -363.922 where: short stacking energy: -148.492 Base-Backbone interact. energy: 0.334 local terms energy: -215.247882 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -39.146 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: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -672.500119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.500119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900119 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -168.801 Base-Backbone interact. energy: 1.152 local terms energy: -203.506235 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -603.568985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.968985 (E_RNA) where: Base-Base interactions energy: -316.082 where: short stacking energy: -120.807 Base-Backbone interact. energy: 0.034 local terms energy: -184.920267 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -14.216 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1029.604437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.604437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.604437 (E_RNA) where: Base-Base interactions energy: -615.908 where: short stacking energy: -297.738 Base-Backbone interact. energy: -0.858 local terms energy: -304.838605 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -92.710 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -958.104454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.104454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.104454 (E_RNA) where: Base-Base interactions energy: -554.747 where: short stacking energy: -242.940 Base-Backbone interact. energy: -0.480 local terms energy: -294.877847 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -72.050 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -915.806008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.806008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.806008 (E_RNA) where: Base-Base interactions energy: -528.104 where: short stacking energy: -251.037 Base-Backbone interact. energy: -0.540 local terms energy: -279.162307 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -66.690 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -854.031667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.031667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.631667 (E_RNA) where: Base-Base interactions energy: -487.921 where: short stacking energy: -201.706 Base-Backbone interact. energy: 1.109 local terms energy: -262.819972 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -839.407696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.407696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.407696 (E_RNA) where: Base-Base interactions energy: -478.098 where: short stacking energy: -221.031 Base-Backbone interact. energy: 0.916 local terms energy: -254.225753 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -61.547 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -767.530492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.530492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.530492 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -203.557 Base-Backbone interact. energy: -0.405 local terms energy: -239.437679 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -50.437 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -752.218946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.218946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.218946 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -189.229 Base-Backbone interact. energy: 1.726 local terms energy: -225.040994 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.382 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -695.325590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.325590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725590 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -177.971 Base-Backbone interact. energy: -0.492 local terms energy: -202.925872 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: -102.600 (S_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: -689.860651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.860651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460651 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -181.798 Base-Backbone interact. energy: 2.791 local terms energy: -199.574418 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -599.012237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.612237 (E_RNA) where: Base-Base interactions energy: -327.754 where: short stacking energy: -129.544 Base-Backbone interact. energy: -1.418 local terms energy: -165.439936 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -13.606 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1028.948675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.948675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.948675 (E_RNA) where: Base-Base interactions energy: -618.121 where: short stacking energy: -298.314 Base-Backbone interact. energy: -1.101 local terms energy: -301.727189 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -89.896 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -938.034610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.034610 (E_RNA) where: Base-Base interactions energy: -568.880 where: short stacking energy: -239.901 Base-Backbone interact. energy: -0.497 local terms energy: -260.656923 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -59.325 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: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -905.015714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.015714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.015714 (E_RNA) where: Base-Base interactions energy: -524.417 where: short stacking energy: -248.369 Base-Backbone interact. energy: -0.341 local terms energy: -272.257659 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -71.161 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -847.351702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.351702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.951702 (E_RNA) where: Base-Base interactions energy: -489.524 where: short stacking energy: -217.603 Base-Backbone interact. energy: -1.018 local terms energy: -252.409812 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -813.319338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.319338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.319338 (E_RNA) where: Base-Base interactions energy: -449.116 where: short stacking energy: -218.222 Base-Backbone interact. energy: -0.704 local terms energy: -255.499360 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -66.517 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -763.293540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.293540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.293540 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -209.324 Base-Backbone interact. energy: -0.155 local terms energy: -230.336395 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -55.445 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -683.944277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.944277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.744277 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -164.542 Base-Backbone interact. energy: 2.404 local terms energy: -204.655414 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -32.164 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -710.582468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.582468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982468 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -181.029 Base-Backbone interact. energy: -0.426 local terms energy: -219.298414 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -46.669 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: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -649.795859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.795859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795859 (E_RNA) where: Base-Base interactions energy: -368.932 where: short stacking energy: -155.661 Base-Backbone interact. energy: -1.375 local terms energy: -171.488934 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -34.306 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -621.993896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.993896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.593896 (E_RNA) where: Base-Base interactions energy: -328.821 where: short stacking energy: -131.660 Base-Backbone interact. energy: 0.053 local terms energy: -188.826127 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -16.329 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1011.608885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.608885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.408885 (E_RNA) where: Base-Base interactions energy: -608.078 where: short stacking energy: -295.619 Base-Backbone interact. energy: -1.532 local terms energy: -295.798680 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -88.937 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -935.319987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.319987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.319987 (E_RNA) where: Base-Base interactions energy: -552.403 where: short stacking energy: -238.375 Base-Backbone interact. energy: -2.743 local terms energy: -272.173829 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -66.958 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: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -908.304703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.304703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.304703 (E_RNA) where: Base-Base interactions energy: -509.308 where: short stacking energy: -243.059 Base-Backbone interact. energy: -0.479 local terms energy: -290.518258 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -49.309 tors. eta vs tors. theta energy: -73.737 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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -860.120348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.120348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.120348 (E_RNA) where: Base-Base interactions energy: -496.845 where: short stacking energy: -227.570 Base-Backbone interact. energy: -0.888 local terms energy: -254.387773 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -800.285706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.285706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.285706 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -215.928 Base-Backbone interact. energy: -2.448 local terms energy: -239.048716 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -58.480 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -776.593135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.593135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.193135 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -208.344 Base-Backbone interact. energy: -2.219 local terms energy: -235.910542 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: -104.400 (S_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: 114 Temperature: 1.200000 Total energy: -736.791805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.791805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.591805 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -175.964 Base-Backbone interact. energy: 2.742 local terms energy: -222.200208 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -41.302 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -673.005521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.005521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005521 (E_RNA) where: Base-Base interactions energy: -355.288 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.246 local terms energy: -209.471763 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -30.532 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: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -673.138109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.138109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.138109 (E_RNA) where: Base-Base interactions energy: -375.891 where: short stacking energy: -149.456 Base-Backbone interact. energy: -1.271 local terms energy: -187.976402 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -22.195 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -604.084601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.084601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.884601 (E_RNA) where: Base-Base interactions energy: -311.183 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.992 local terms energy: -185.709679 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -22.308 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1011.565169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.565169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.365169 (E_RNA) where: Base-Base interactions energy: -599.831 where: short stacking energy: -296.116 Base-Backbone interact. energy: -1.366 local terms energy: -304.168599 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -88.209 Dist. restrs. and SS energy: -106.200 (S_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: 115 Temperature: 0.950000 Total energy: -949.233738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.233738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.233738 (E_RNA) where: Base-Base interactions energy: -561.490 where: short stacking energy: -237.388 Base-Backbone interact. energy: -1.621 local terms energy: -278.122410 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -65.683 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -897.991290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.991290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.991290 (E_RNA) where: Base-Base interactions energy: -525.628 where: short stacking energy: -240.028 Base-Backbone interact. energy: -0.486 local terms energy: -263.877232 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -848.468016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.468016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.468016 (E_RNA) where: Base-Base interactions energy: -506.114 where: short stacking energy: -217.865 Base-Backbone interact. energy: 3.024 local terms energy: -237.377403 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -811.646419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.646419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.446419 (E_RNA) where: Base-Base interactions energy: -456.882 where: short stacking energy: -191.494 Base-Backbone interact. energy: 0.864 local terms energy: -249.428431 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -52.902 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -738.653921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.653921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.453921 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -177.988 Base-Backbone interact. energy: -0.566 local terms energy: -215.995041 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -38.150 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -769.947754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.947754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.347754 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -197.607 Base-Backbone interact. energy: 0.909 local terms energy: -235.782621 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -47.802 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -679.793647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.793647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393647 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.426 local terms energy: -202.431742 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: -104.400 (S_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: 115 Temperature: 1.300000 Total energy: -641.417920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.417920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217920 (E_RNA) where: Base-Base interactions energy: -346.686 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.135 local terms energy: -188.397594 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -31.391 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -583.677150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.077150 (E_RNA) where: Base-Base interactions energy: -314.862 where: short stacking energy: -120.837 Base-Backbone interact. energy: 1.544 local terms energy: -167.759089 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1014.149568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.149568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.749568 (E_RNA) where: Base-Base interactions energy: -598.116 where: short stacking energy: -283.597 Base-Backbone interact. energy: -0.018 local terms energy: -311.615117 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -86.396 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -965.419383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.419383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.619383 (E_RNA) where: Base-Base interactions energy: -595.025 where: short stacking energy: -250.418 Base-Backbone interact. energy: -1.360 local terms energy: -268.233761 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -67.685 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -924.139249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.139249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.139249 (E_RNA) where: Base-Base interactions energy: -532.266 where: short stacking energy: -256.599 Base-Backbone interact. energy: -0.652 local terms energy: -283.221845 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -76.246 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -879.017258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.017258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.817258 (E_RNA) where: Base-Base interactions energy: -508.169 where: short stacking energy: -219.405 Base-Backbone interact. energy: -0.113 local terms energy: -264.535457 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -50.612 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -818.051665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.051665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.851665 (E_RNA) where: Base-Base interactions energy: -464.883 where: short stacking energy: -220.024 Base-Backbone interact. energy: -0.356 local terms energy: -246.613327 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -780.738313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.738313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.738313 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -192.514 Base-Backbone interact. energy: -1.832 local terms energy: -233.401730 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -50.567 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -707.032082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.032082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832082 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -187.195 Base-Backbone interact. energy: -0.492 local terms energy: -209.010110 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -688.898543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.898543 (E_RNA) where: Base-Base interactions energy: -375.833 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.911 local terms energy: -204.153932 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -40.279 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -634.289442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.289442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.289442 (E_RNA) where: Base-Base interactions energy: -340.327 where: short stacking energy: -131.331 Base-Backbone interact. energy: 0.269 local terms energy: -195.231853 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -30.020 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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -639.128477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.128477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.728477 (E_RNA) where: Base-Base interactions energy: -331.703 where: short stacking energy: -154.293 Base-Backbone interact. energy: 0.310 local terms energy: -203.334859 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1016.423781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.423781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.023781 (E_RNA) where: Base-Base interactions energy: -608.206 where: short stacking energy: -292.103 Base-Backbone interact. energy: -1.711 local terms energy: -302.106717 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -86.685 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: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -947.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.254647 (E_RNA) where: Base-Base interactions energy: -566.520 where: short stacking energy: -237.801 Base-Backbone interact. energy: -2.211 local terms energy: -270.523359 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -66.198 Dist. restrs. and SS energy: -108.000 (S_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: 117 Temperature: 1.000000 Total energy: -902.648763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.648763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.648763 (E_RNA) where: Base-Base interactions energy: -520.032 where: short stacking energy: -250.307 Base-Backbone interact. energy: -0.275 local terms energy: -274.341270 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -79.682 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -894.322416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.322416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.122416 (E_RNA) where: Base-Base interactions energy: -529.284 where: short stacking energy: -250.610 Base-Backbone interact. energy: 1.944 local terms energy: -260.782066 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -59.917 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -61.690 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -888.023773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.023773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.823773 (E_RNA) where: Base-Base interactions energy: -532.498 where: short stacking energy: -239.613 Base-Backbone interact. energy: -1.032 local terms energy: -248.293444 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -68.700 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -789.052832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.052832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.652832 (E_RNA) where: Base-Base interactions energy: -471.004 where: short stacking energy: -200.691 Base-Backbone interact. energy: -1.412 local terms energy: -212.237496 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -724.695546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.695546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.695546 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -189.957 Base-Backbone interact. energy: -0.386 local terms energy: -219.218569 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -45.063 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -647.005552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.005552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.605552 (E_RNA) where: Base-Base interactions energy: -350.936 where: short stacking energy: -151.140 Base-Backbone interact. energy: 0.149 local terms energy: -191.817862 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -653.228562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.228562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028562 (E_RNA) where: Base-Base interactions energy: -356.097 where: short stacking energy: -165.168 Base-Backbone interact. energy: 0.050 local terms energy: -190.981999 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -35.093 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -641.194624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.194624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.994624 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -142.001 Base-Backbone interact. energy: 2.903 local terms energy: -193.229143 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -27.717 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -952.753717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.753717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.353717 (E_RNA) where: Base-Base interactions energy: -563.180 where: short stacking energy: -241.686 Base-Backbone interact. energy: -0.507 local terms energy: -284.666849 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -67.642 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: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1003.376680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.376680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.376680 (E_RNA) where: Base-Base interactions energy: -592.733 where: short stacking energy: -274.904 Base-Backbone interact. energy: -1.967 local terms energy: -300.676220 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -88.177 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -917.640651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.640651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.240651 (E_RNA) where: Base-Base interactions energy: -533.049 where: short stacking energy: -259.554 Base-Backbone interact. energy: -1.636 local terms energy: -278.556014 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -81.488 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -886.963339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.963339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.963339 (E_RNA) where: Base-Base interactions energy: -505.172 where: short stacking energy: -232.086 Base-Backbone interact. energy: -0.931 local terms energy: -272.859666 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -66.407 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -851.258349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.258349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.058350 (E_RNA) where: Base-Base interactions energy: -503.689 where: short stacking energy: -223.007 Base-Backbone interact. energy: 6.069 local terms energy: -247.437654 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -61.631 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -747.700751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.700751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.500751 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -171.162 Base-Backbone interact. energy: -2.295 local terms energy: -228.797588 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -37.627 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -720.492392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.492392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.292392 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.332 local terms energy: -226.650963 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -51.316 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -660.133403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.133403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933403 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.572 local terms energy: -184.388578 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -36.087 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -646.360504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.360504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.760504 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -121.800 Base-Backbone interact. energy: -1.752 local terms energy: -197.708074 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: -102.600 (S_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: 118 Temperature: 1.350000 Total energy: -622.137579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.137579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.937579 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -134.299 Base-Backbone interact. energy: 1.652 local terms energy: -188.354112 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -17.779 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -961.172424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.172424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.972424 (E_RNA) where: Base-Base interactions energy: -578.439 where: short stacking energy: -244.154 Base-Backbone interact. energy: -1.742 local terms energy: -274.791109 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -64.179 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: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1006.120900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.120900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.120900 (E_RNA) where: Base-Base interactions energy: -599.056 where: short stacking energy: -290.453 Base-Backbone interact. energy: -1.092 local terms energy: -297.972857 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -81.991 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -928.246246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.246246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.246246 (E_RNA) where: Base-Base interactions energy: -533.319 where: short stacking energy: -257.085 Base-Backbone interact. energy: -1.832 local terms energy: -285.095295 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -79.365 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -862.657048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.657048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.657048 (E_RNA) where: Base-Base interactions energy: -505.138 where: short stacking energy: -226.288 Base-Backbone interact. energy: 0.379 local terms energy: -249.898663 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -54.575 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -843.410247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.410247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.410247 (E_RNA) where: Base-Base interactions energy: -476.182 where: short stacking energy: -207.583 Base-Backbone interact. energy: -0.221 local terms energy: -259.007317 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -66.382 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -766.994710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.994710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.794710 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -194.738 Base-Backbone interact. energy: 5.490 local terms energy: -251.493561 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -56.730 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: 119 Temperature: 1.200000 Total energy: -748.949873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.949873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.949873 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -171.485 Base-Backbone interact. energy: 1.191 local terms energy: -226.904540 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -40.354 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: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -661.124202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.124202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724202 (E_RNA) where: Base-Base interactions energy: -371.310 where: short stacking energy: -167.147 Base-Backbone interact. energy: 0.075 local terms energy: -185.488739 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: -104.400 (S_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: 119 Temperature: 1.300000 Total energy: -620.194606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.194606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.994606 (E_RNA) where: Base-Base interactions energy: -340.665 where: short stacking energy: -144.087 Base-Backbone interact. energy: 1.656 local terms energy: -174.985430 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -29.647 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -628.338775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.338775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738775 (E_RNA) where: Base-Base interactions energy: -359.050 where: short stacking energy: -156.704 Base-Backbone interact. energy: -2.113 local terms energy: -164.574962 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -21.997 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -989.123047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.123047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.723047 (E_RNA) where: Base-Base interactions energy: -592.505 where: short stacking energy: -278.088 Base-Backbone interact. energy: -0.281 local terms energy: -291.936382 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -81.562 Dist. restrs. and SS energy: -104.400 (S_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: 120 Temperature: 0.950000 Total energy: -949.593369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.593369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.593369 (E_RNA) where: Base-Base interactions energy: -566.451 where: short stacking energy: -229.302 Base-Backbone interact. energy: -1.591 local terms energy: -273.551417 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -58.130 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: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -838.508340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.508340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.308340 (E_RNA) where: Base-Base interactions energy: -484.806 where: short stacking energy: -210.555 Base-Backbone interact. energy: -2.699 local terms energy: -244.803749 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -46.046 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -908.272547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.272547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.272547 (E_RNA) where: Base-Base interactions energy: -520.035 where: short stacking energy: -254.084 Base-Backbone interact. energy: -1.549 local terms energy: -278.688184 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -77.029 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: 120 Temperature: 1.100000 Total energy: -803.918514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.918514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.518514 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -214.557 Base-Backbone interact. energy: -2.198 local terms energy: -250.775442 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -55.777 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -748.177430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.177430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.977430 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -197.302 Base-Backbone interact. energy: 5.397 local terms energy: -219.916468 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -27.478 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -736.247667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.247667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.847667 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -187.827 Base-Backbone interact. energy: -0.647 local terms energy: -224.813878 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -42.885 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -682.340589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.340589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340589 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -152.446 Base-Backbone interact. energy: -2.255 local terms energy: -205.935629 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -673.863944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.863944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263944 (E_RNA) where: Base-Base interactions energy: -358.442 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.898 local terms energy: -211.923846 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: -102.600 (S_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: 120 Temperature: 1.350000 Total energy: -641.604747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.604747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604747 (E_RNA) where: Base-Base interactions energy: -348.357 where: short stacking energy: -145.108 Base-Backbone interact. energy: -1.250 local terms energy: -183.998026 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -30.027 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1012.240138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.240138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.240138 (E_RNA) where: Base-Base interactions energy: -595.168 where: short stacking energy: -287.943 Base-Backbone interact. energy: 0.181 local terms energy: -309.252610 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -952.542637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.542637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.542637 (E_RNA) where: Base-Base interactions energy: -581.334 where: short stacking energy: -245.863 Base-Backbone interact. energy: -1.725 local terms energy: -261.483796 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -66.048 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -840.007466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.007466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.007466 (E_RNA) where: Base-Base interactions energy: -481.051 where: short stacking energy: -216.113 Base-Backbone interact. energy: -0.096 local terms energy: -250.860646 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -57.772 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -904.168726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.168726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.768726 (E_RNA) where: Base-Base interactions energy: -522.994 where: short stacking energy: -248.836 Base-Backbone interact. energy: -0.470 local terms energy: -276.304276 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -69.060 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: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -799.820661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.820661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.620661 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -212.281 Base-Backbone interact. energy: 2.139 local terms energy: -258.366740 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -61.173 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -736.383779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.383779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.983779 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -180.368 Base-Backbone interact. energy: 2.696 local terms energy: -220.401402 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -43.849 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: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -732.038578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.038578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.838578 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -162.492 Base-Backbone interact. energy: -1.176 local terms energy: -226.613455 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -39.004 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -647.325524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.325524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.325524 (E_RNA) where: Base-Base interactions energy: -344.379 where: short stacking energy: -133.907 Base-Backbone interact. energy: 0.697 local terms energy: -195.643456 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -18.834 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -640.151436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.151436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951436 (E_RNA) where: Base-Base interactions energy: -340.000 where: short stacking energy: -134.595 Base-Backbone interact. energy: 0.561 local terms energy: -194.512339 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: -106.200 (S_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: 121 Temperature: 1.350000 Total energy: -639.804352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.804352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604352 (E_RNA) where: Base-Base interactions energy: -337.557 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.975 local terms energy: -195.072294 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -29.637 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: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1012.480741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.480741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.480741 (E_RNA) where: Base-Base interactions energy: -598.064 where: short stacking energy: -290.533 Base-Backbone interact. energy: -0.077 local terms energy: -306.339325 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: -108.000 (S_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: 122 Temperature: 0.950000 Total energy: -960.744141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.744141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.744141 (E_RNA) where: Base-Base interactions energy: -591.071 where: short stacking energy: -253.918 Base-Backbone interact. energy: 0.928 local terms energy: -262.600993 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -66.868 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: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -933.966426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.966426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.766426 (E_RNA) where: Base-Base interactions energy: -530.959 where: short stacking energy: -249.444 Base-Backbone interact. energy: -0.531 local terms energy: -296.276910 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -76.951 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -801.174813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.174813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.174813 (E_RNA) where: Base-Base interactions energy: -454.869 where: short stacking energy: -202.800 Base-Backbone interact. energy: -0.212 local terms energy: -238.092958 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -45.569 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -799.130302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.130302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.130302 (E_RNA) where: Base-Base interactions energy: -446.196 where: short stacking energy: -216.811 Base-Backbone interact. energy: -1.125 local terms energy: -243.808784 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: -108.000 (S_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: 122 Temperature: 1.150000 Total energy: -738.927379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.927379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.327379 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -193.282 Base-Backbone interact. energy: -1.216 local terms energy: -229.812669 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -102.600 (S_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: -749.223437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.223437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.023437 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -169.470 Base-Backbone interact. energy: 0.283 local terms energy: -241.994521 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -665.656182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.656182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456182 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -161.550 Base-Backbone interact. energy: 1.188 local terms energy: -206.743243 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: -106.200 (S_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: 122 Temperature: 1.300000 Total energy: -628.117284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.117284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.517284 (E_RNA) where: Base-Base interactions energy: -347.586 where: short stacking energy: -144.879 Base-Backbone interact. energy: 2.278 local terms energy: -180.208949 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -590.882706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282706 (E_RNA) where: Base-Base interactions energy: -317.424 where: short stacking energy: -129.745 Base-Backbone interact. energy: -1.706 local terms energy: -169.153672 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1023.183831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.183831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.183831 (E_RNA) where: Base-Base interactions energy: -614.275 where: short stacking energy: -287.854 Base-Backbone interact. energy: -2.302 local terms energy: -298.606885 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -89.518 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -959.090978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.090978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.090978 (E_RNA) where: Base-Base interactions energy: -566.693 where: short stacking energy: -271.282 Base-Backbone interact. energy: -1.154 local terms energy: -283.243268 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -79.245 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: 123 Temperature: 1.000000 Total energy: -937.640993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.640993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.440993 (E_RNA) where: Base-Base interactions energy: -563.323 where: short stacking energy: -239.156 Base-Backbone interact. energy: -0.869 local terms energy: -267.249414 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -68.303 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -818.880832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.880832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.880832 (E_RNA) where: Base-Base interactions energy: -479.293 where: short stacking energy: -220.231 Base-Backbone interact. energy: -0.587 local terms energy: -231.000631 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -49.500 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -775.500342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.500342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.500342 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -203.687 Base-Backbone interact. energy: -0.455 local terms energy: -238.380190 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -48.899 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -755.886936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.886936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.886936 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -197.154 Base-Backbone interact. energy: -0.267 local terms energy: -215.547247 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -36.963 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -735.245083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.245083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.245083 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -197.765 Base-Backbone interact. energy: -1.029 local terms energy: -212.030654 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -44.755 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -654.773823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.773823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773823 (E_RNA) where: Base-Base interactions energy: -336.546 where: short stacking energy: -141.000 Base-Backbone interact. energy: -1.605 local terms energy: -208.622812 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -27.893 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -629.841367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.841367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.641367 (E_RNA) where: Base-Base interactions energy: -331.364 where: short stacking energy: -144.888 Base-Backbone interact. energy: 3.629 local terms energy: -195.906390 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -25.729 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -621.359536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.359536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.359536 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -135.483 Base-Backbone interact. energy: 0.529 local terms energy: -192.551585 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -21.712 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -983.248435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.248435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.048435 (E_RNA) where: Base-Base interactions energy: -578.074 where: short stacking energy: -266.368 Base-Backbone interact. energy: -1.993 local terms energy: -296.981239 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -76.542 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -999.128953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.128953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.928953 (E_RNA) where: Base-Base interactions energy: -588.644 where: short stacking energy: -285.152 Base-Backbone interact. energy: -0.742 local terms energy: -303.542933 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -88.232 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -933.202511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.202511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.002511 (E_RNA) where: Base-Base interactions energy: -555.437 where: short stacking energy: -229.273 Base-Backbone interact. energy: -1.487 local terms energy: -270.078523 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -61.334 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: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -827.750131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.750131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.750131 (E_RNA) where: Base-Base interactions energy: -480.838 where: short stacking energy: -206.637 Base-Backbone interact. energy: -2.133 local terms energy: -236.779226 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -46.322 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -763.723167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.723167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.523167 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -196.221 Base-Backbone interact. energy: -1.210 local terms energy: -221.341487 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -44.207 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -714.304593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.304593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104593 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.630 local terms energy: -225.525073 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -35.548 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -763.838503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.838503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.838503 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -199.902 Base-Backbone interact. energy: -0.367 local terms energy: -230.582265 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -53.947 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -638.182845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.182845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.782845 (E_RNA) where: Base-Base interactions energy: -347.158 where: short stacking energy: -144.904 Base-Backbone interact. energy: -3.302 local terms energy: -183.322312 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: -104.400 (S_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: -605.736426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.736426 (E_RNA) where: Base-Base interactions energy: -330.030 where: short stacking energy: -133.073 Base-Backbone interact. energy: 1.221 local terms energy: -168.927108 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -14.385 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -633.747051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.747051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.747051 (E_RNA) where: Base-Base interactions energy: -335.939 where: short stacking energy: -152.238 Base-Backbone interact. energy: 0.126 local terms energy: -189.934130 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -33.722 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -969.110516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.110516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.110517 (E_RNA) where: Base-Base interactions energy: -562.398 where: short stacking energy: -278.162 Base-Backbone interact. energy: -2.303 local terms energy: -296.409027 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -84.418 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1004.806950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.806950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.806950 (E_RNA) where: Base-Base interactions energy: -604.876 where: short stacking energy: -287.041 Base-Backbone interact. energy: -0.988 local terms energy: -290.942888 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -88.239 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -942.048430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.048430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.848430 (E_RNA) where: Base-Base interactions energy: -566.104 where: short stacking energy: -245.876 Base-Backbone interact. energy: -0.269 local terms energy: -269.475198 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -62.388 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: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -830.345637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.345637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.345637 (E_RNA) where: Base-Base interactions energy: -482.102 where: short stacking energy: -220.660 Base-Backbone interact. energy: -1.053 local terms energy: -239.189960 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -51.569 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -788.446581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.446581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.246581 (E_RNA) where: Base-Base interactions energy: -445.214 where: short stacking energy: -202.712 Base-Backbone interact. energy: -0.390 local terms energy: -236.642945 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -796.856011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.856011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.656011 (E_RNA) where: Base-Base interactions energy: -445.532 where: short stacking energy: -204.677 Base-Backbone interact. energy: -0.089 local terms energy: -245.035402 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -54.852 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -713.528492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.528492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328492 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -178.195 Base-Backbone interact. energy: -1.307 local terms energy: -212.885269 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -34.052 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -648.507732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.507732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907732 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.289 local terms energy: -180.895642 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: -102.600 (S_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: 125 Temperature: 1.300000 Total energy: -620.569633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.169633 (E_RNA) where: Base-Base interactions energy: -328.935 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.170 local terms energy: -187.064489 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -23.437 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -620.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437585 (E_RNA) where: Base-Base interactions energy: -340.112 where: short stacking energy: -149.666 Base-Backbone interact. energy: 1.991 local terms energy: -174.315931 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -17.584 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: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1014.574882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.574882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.374882 (E_RNA) where: Base-Base interactions energy: -608.634 where: short stacking energy: -279.414 Base-Backbone interact. energy: -1.227 local terms energy: -298.514025 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -82.640 Dist. restrs. and SS energy: -106.200 (S_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: 126 Temperature: 0.950000 Total energy: -953.422853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.422853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.422853 (E_RNA) where: Base-Base interactions energy: -555.570 where: short stacking energy: -273.728 Base-Backbone interact. energy: -0.650 local terms energy: -289.202747 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -79.746 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: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -944.514296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.514296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.314296 (E_RNA) where: Base-Base interactions energy: -566.060 where: short stacking energy: -244.281 Base-Backbone interact. energy: 1.335 local terms energy: -273.589827 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -818.866372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.866372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.866372 (E_RNA) where: Base-Base interactions energy: -457.852 where: short stacking energy: -189.986 Base-Backbone interact. energy: -2.275 local terms energy: -250.739380 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -806.839987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.839987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.639987 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -218.394 Base-Backbone interact. energy: -0.461 local terms energy: -257.110138 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -60.280 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -768.916544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.916544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.916544 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -214.966 Base-Backbone interact. energy: 0.224 local terms energy: -230.448267 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -57.572 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: 126 Temperature: 1.200000 Total energy: -715.818560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.818560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.618560 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -165.868 Base-Backbone interact. energy: -3.141 local terms energy: -215.632037 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -629.214655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.214655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214655 (E_RNA) where: Base-Base interactions energy: -320.053 where: short stacking energy: -121.333 Base-Backbone interact. energy: 0.113 local terms energy: -201.275493 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -20.566 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -629.004581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.004581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.604581 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -157.681 Base-Backbone interact. energy: -1.220 local terms energy: -172.471837 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -616.874082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.874082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.874082 (E_RNA) where: Base-Base interactions energy: -337.406 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.327 local terms energy: -171.140539 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -15.271 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1033.105945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.105945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.705945 (E_RNA) where: Base-Base interactions energy: -625.817 where: short stacking energy: -301.503 Base-Backbone interact. energy: -0.875 local terms energy: -302.013726 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -91.304 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -968.499202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.499202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.499202 (E_RNA) where: Base-Base interactions energy: -558.883 where: short stacking energy: -268.008 Base-Backbone interact. energy: -2.767 local terms energy: -298.849527 where: bonds (distance) C4'-P energy: -63.163 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -78.717 Dist. restrs. and SS energy: -108.000 (S_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: 127 Temperature: 1.000000 Total energy: -948.118947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.118947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.918947 (E_RNA) where: Base-Base interactions energy: -564.211 where: short stacking energy: -255.782 Base-Backbone interact. energy: -2.411 local terms energy: -275.296361 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -73.422 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -838.201442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.201442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.801442 (E_RNA) where: Base-Base interactions energy: -480.690 where: short stacking energy: -221.267 Base-Backbone interact. energy: 2.326 local terms energy: -255.437256 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -60.589 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -794.028169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.028169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.028169 (E_RNA) where: Base-Base interactions energy: -453.703 where: short stacking energy: -182.729 Base-Backbone interact. energy: -0.559 local terms energy: -231.766685 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -45.289 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: 127 Temperature: 1.150000 Total energy: -767.799201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.799201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.799201 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -200.278 Base-Backbone interact. energy: -0.026 local terms energy: -238.227284 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: -108.000 (S_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: 127 Temperature: 1.200000 Total energy: -723.303059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.303059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.103059 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -166.387 Base-Backbone interact. energy: -1.569 local terms energy: -213.353772 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -31.322 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: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -654.396568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.396568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196568 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -151.671 Base-Backbone interact. energy: 1.495 local terms energy: -184.766697 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -23.694 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -647.625965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.625965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625965 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -167.678 Base-Backbone interact. energy: 5.108 local terms energy: -175.893492 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -28.540 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -606.983455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.983455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.983455 (E_RNA) where: Base-Base interactions energy: -326.263 where: short stacking energy: -139.992 Base-Backbone interact. energy: -1.173 local terms energy: -171.548170 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -26.967 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1023.352244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.352244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.352244 (E_RNA) where: Base-Base interactions energy: -611.276 where: short stacking energy: -296.162 Base-Backbone interact. energy: -1.016 local terms energy: -303.060593 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -90.431 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -939.725587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.725587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.725587 (E_RNA) where: Base-Base interactions energy: -552.344 where: short stacking energy: -261.087 Base-Backbone interact. energy: -0.882 local terms energy: -278.499289 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -80.019 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -939.375620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.375620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.375620 (E_RNA) where: Base-Base interactions energy: -573.807 where: short stacking energy: -246.137 Base-Backbone interact. energy: -1.461 local terms energy: -256.108011 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -69.831 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -843.008982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.008982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.008982 (E_RNA) where: Base-Base interactions energy: -483.447 where: short stacking energy: -240.526 Base-Backbone interact. energy: 0.360 local terms energy: -251.922255 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -62.960 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -791.900970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.900970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.900970 (E_RNA) where: Base-Base interactions energy: -449.195 where: short stacking energy: -197.273 Base-Backbone interact. energy: -1.090 local terms energy: -233.615661 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: -108.000 (S_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: 128 Temperature: 1.150000 Total energy: -736.816563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.816563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.616563 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -186.782 Base-Backbone interact. energy: 0.993 local terms energy: -217.250200 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -47.791 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -688.859445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.859445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259445 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.462 local terms energy: -219.650742 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: -102.600 (S_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: 128 Temperature: 1.250000 Total energy: -706.897509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.897509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497509 (E_RNA) where: Base-Base interactions energy: -387.674 where: short stacking energy: -164.051 Base-Backbone interact. energy: 2.480 local terms energy: -217.303289 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -649.115581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.115581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515581 (E_RNA) where: Base-Base interactions energy: -341.869 where: short stacking energy: -157.787 Base-Backbone interact. energy: -1.854 local terms energy: -202.792849 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -32.712 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: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -633.361218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.361218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361218 (E_RNA) where: Base-Base interactions energy: -344.878 where: short stacking energy: -142.235 Base-Backbone interact. energy: 2.095 local terms energy: -182.578037 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: -108.000 (S_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: 129 Temperature: 0.900000 Total energy: -998.746169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.746169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.746169 (E_RNA) where: Base-Base interactions energy: -589.020 where: short stacking energy: -278.578 Base-Backbone interact. energy: 0.763 local terms energy: -302.488881 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: -108.000 (S_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: 129 Temperature: 0.950000 Total energy: -939.072188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.072188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.872188 (E_RNA) where: Base-Base interactions energy: -533.613 where: short stacking energy: -253.867 Base-Backbone interact. energy: 0.525 local terms energy: -299.783821 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -81.713 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -949.041666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.041666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.241666 (E_RNA) where: Base-Base interactions energy: -579.079 where: short stacking energy: -263.712 Base-Backbone interact. energy: -0.736 local terms energy: -268.426448 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -71.680 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -826.730747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.730747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.330747 (E_RNA) where: Base-Base interactions energy: -477.395 where: short stacking energy: -230.708 Base-Backbone interact. energy: -0.128 local terms energy: -244.808096 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -58.597 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -785.983418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.983418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.983418 (E_RNA) where: Base-Base interactions energy: -457.726 where: short stacking energy: -202.237 Base-Backbone interact. energy: -0.148 local terms energy: -220.109205 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -47.600 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -746.925290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.925290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.925290 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -190.530 Base-Backbone interact. energy: -0.636 local terms energy: -230.398973 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -49.507 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -702.715785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.715785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.715785 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -169.564 Base-Backbone interact. energy: 1.987 local terms energy: -202.205427 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: -108.000 (S_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: 129 Temperature: 1.250000 Total energy: -686.812860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.812860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812860 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.721 local terms energy: -195.295412 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -33.801 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -656.107975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.107975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907975 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -138.067 Base-Backbone interact. energy: -2.348 local terms energy: -191.471932 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -21.734 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -640.151796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.151796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751796 (E_RNA) where: Base-Base interactions energy: -344.515 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.581 local terms energy: -190.655182 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -999.394268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.394268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.394268 (E_RNA) where: Base-Base interactions energy: -592.841 where: short stacking energy: -273.285 Base-Backbone interact. energy: -0.072 local terms energy: -298.481436 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -77.962 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -952.057425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.057425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.057425 (E_RNA) where: Base-Base interactions energy: -563.566 where: short stacking energy: -262.152 Base-Backbone interact. energy: -1.023 local terms energy: -279.468009 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -82.919 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -936.341722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.341722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.741722 (E_RNA) where: Base-Base interactions energy: -556.711 where: short stacking energy: -238.591 Base-Backbone interact. energy: -0.841 local terms energy: -276.189501 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -70.143 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -777.662794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.662794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.462794 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -208.564 Base-Backbone interact. energy: -1.030 local terms energy: -235.379301 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -43.724 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -803.080125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.080125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.080125 (E_RNA) where: Base-Base interactions energy: -465.004 where: short stacking energy: -200.604 Base-Backbone interact. energy: -0.853 local terms energy: -229.222895 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -108.000 (S_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: 130 Temperature: 1.150000 Total energy: -733.295307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.295307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.295307 (E_RNA) where: Base-Base interactions energy: -401.362 where: short stacking energy: -189.751 Base-Backbone interact. energy: -1.305 local terms energy: -222.627870 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -701.090479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.090479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290479 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -168.352 Base-Backbone interact. energy: -2.052 local terms energy: -205.799496 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -33.736 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: 130 Temperature: 1.250000 Total energy: -669.276428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.276428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876428 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -144.477 Base-Backbone interact. energy: 2.055 local terms energy: -201.249243 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -19.864 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: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -636.788591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.788591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.788591 (E_RNA) where: Base-Base interactions energy: -335.090 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.569 local terms energy: -193.129705 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -22.932 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -609.653162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.653162 (E_RNA) where: Base-Base interactions energy: -322.859 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.089 local terms energy: -178.705126 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -20.979 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1009.205541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.205541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.205541 (E_RNA) where: Base-Base interactions energy: -605.712 where: short stacking energy: -283.994 Base-Backbone interact. energy: 0.846 local terms energy: -296.338714 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -60.319 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -978.565868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.565868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.365868 (E_RNA) where: Base-Base interactions energy: -587.681 where: short stacking energy: -256.588 Base-Backbone interact. energy: 1.533 local terms energy: -286.217396 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -67.469 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -912.247178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.247178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.247178 (E_RNA) where: Base-Base interactions energy: -526.644 where: short stacking energy: -245.722 Base-Backbone interact. energy: -1.462 local terms energy: -276.141460 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -75.476 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -831.335374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.335374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.735374 (E_RNA) where: Base-Base interactions energy: -472.384 where: short stacking energy: -224.673 Base-Backbone interact. energy: 0.556 local terms energy: -256.907643 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -62.490 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: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -793.581433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.581433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.181433 (E_RNA) where: Base-Base interactions energy: -447.301 where: short stacking energy: -212.791 Base-Backbone interact. energy: -0.508 local terms energy: -241.372386 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -48.160 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -717.141119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.141119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.741119 (E_RNA) where: Base-Base interactions energy: -401.329 where: short stacking energy: -185.240 Base-Backbone interact. energy: 1.191 local terms energy: -212.603072 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -712.356605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.356605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356605 (E_RNA) where: Base-Base interactions energy: -389.923 where: short stacking energy: -182.163 Base-Backbone interact. energy: -0.607 local terms energy: -213.826247 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -42.262 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: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -677.986791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.986791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786791 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -153.264 Base-Backbone interact. energy: -1.242 local terms energy: -196.246561 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: -106.200 (S_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: 131 Temperature: 1.300000 Total energy: -653.659964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.659964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.459964 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -154.017 Base-Backbone interact. energy: 2.605 local terms energy: -185.100681 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -36.446 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -611.261885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.261885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.861885 (E_RNA) where: Base-Base interactions energy: -344.254 where: short stacking energy: -157.067 Base-Backbone interact. energy: 0.539 local terms energy: -163.146260 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1024.525702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.525702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.525702 (E_RNA) where: Base-Base interactions energy: -605.812 where: short stacking energy: -279.458 Base-Backbone interact. energy: -0.882 local terms energy: -309.830907 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -86.868 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -969.173864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.173864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.173864 (E_RNA) where: Base-Base interactions energy: -587.207 where: short stacking energy: -263.601 Base-Backbone interact. energy: -2.060 local terms energy: -271.906344 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -903.163641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.163641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.163641 (E_RNA) where: Base-Base interactions energy: -515.645 where: short stacking energy: -253.530 Base-Backbone interact. energy: -0.431 local terms energy: -279.087784 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -73.248 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -816.427582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.427582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.227582 (E_RNA) where: Base-Base interactions energy: -455.865 where: short stacking energy: -206.520 Base-Backbone interact. energy: -1.488 local terms energy: -252.875046 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -54.099 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -772.771594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.771594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.371594 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -204.081 Base-Backbone interact. energy: 0.420 local terms energy: -231.670730 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -60.484 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -734.850840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.850840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.650840 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -185.646 Base-Backbone interact. energy: -0.504 local terms energy: -222.255986 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -40.064 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -735.423611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.423611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.223611 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -190.547 Base-Backbone interact. energy: -2.998 local terms energy: -200.205803 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -38.177 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -706.169032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.169032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769032 (E_RNA) where: Base-Base interactions energy: -400.004 where: short stacking energy: -184.311 Base-Backbone interact. energy: 0.380 local terms energy: -202.145152 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: -104.400 (S_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: 132 Temperature: 1.300000 Total energy: -658.394418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.394418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394418 (E_RNA) where: Base-Base interactions energy: -374.763 where: short stacking energy: -158.092 Base-Backbone interact. energy: -1.785 local terms energy: -173.846036 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -31.780 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -603.140841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.740841 (E_RNA) where: Base-Base interactions energy: -322.847 where: short stacking energy: -132.077 Base-Backbone interact. energy: 3.438 local terms energy: -179.331648 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -21.347 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1024.105307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.105307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.105307 (E_RNA) where: Base-Base interactions energy: -614.683 where: short stacking energy: -289.213 Base-Backbone interact. energy: -2.183 local terms energy: -299.239613 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -85.058 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -970.187210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.187210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.987210 (E_RNA) where: Base-Base interactions energy: -587.770 where: short stacking energy: -245.268 Base-Backbone interact. energy: -2.879 local terms energy: -273.338188 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -63.093 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -64.587 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -897.239015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.239015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.839015 (E_RNA) where: Base-Base interactions energy: -512.479 where: short stacking energy: -257.786 Base-Backbone interact. energy: -1.089 local terms energy: -279.271984 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -834.182014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.182014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.982014 (E_RNA) where: Base-Base interactions energy: -493.937 where: short stacking energy: -220.447 Base-Backbone interact. energy: -0.952 local terms energy: -233.093225 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -54.248 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -791.713668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.713668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.713668 (E_RNA) where: Base-Base interactions energy: -447.745 where: short stacking energy: -211.575 Base-Backbone interact. energy: -0.410 local terms energy: -235.558687 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -56.437 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -775.379458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.379458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.179458 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -200.828 Base-Backbone interact. energy: -1.242 local terms energy: -240.826843 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -50.111 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -692.345556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.345556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145556 (E_RNA) where: Base-Base interactions energy: -370.028 where: short stacking energy: -169.001 Base-Backbone interact. energy: -1.042 local terms energy: -215.075081 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: -106.200 (S_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: 133 Temperature: 1.250000 Total energy: -662.226579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.226579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.826579 (E_RNA) where: Base-Base interactions energy: -354.339 where: short stacking energy: -163.743 Base-Backbone interact. energy: -1.037 local terms energy: -202.450913 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -34.198 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -695.214109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.214109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014109 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.103 local terms energy: -202.884566 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -41.012 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -613.677028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.677028 (E_RNA) where: Base-Base interactions energy: -354.308 where: short stacking energy: -152.229 Base-Backbone interact. energy: -1.362 local terms energy: -150.007015 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1010.710661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.710661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.510661 (E_RNA) where: Base-Base interactions energy: -596.063 where: short stacking energy: -271.281 Base-Backbone interact. energy: -0.907 local terms energy: -307.539825 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -62.176 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -81.773 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -949.307995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.307995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.107995 (E_RNA) where: Base-Base interactions energy: -565.228 where: short stacking energy: -254.290 Base-Backbone interact. energy: 0.202 local terms energy: -278.082068 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -64.390 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -908.765250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.765250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.565250 (E_RNA) where: Base-Base interactions energy: -534.550 where: short stacking energy: -247.392 Base-Backbone interact. energy: -1.805 local terms energy: -266.209989 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -814.710861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.710861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.910861 (E_RNA) where: Base-Base interactions energy: -483.610 where: short stacking energy: -205.796 Base-Backbone interact. energy: -0.216 local terms energy: -230.084334 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -44.908 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: 134 Temperature: 1.100000 Total energy: -800.918310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.918310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.718310 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -215.375 Base-Backbone interact. energy: 2.800 local terms energy: -251.691805 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -58.889 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -742.498864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.498864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.298864 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -182.254 Base-Backbone interact. energy: 0.059 local terms energy: -218.461718 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -32.293 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -688.784159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.784159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.584159 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -161.146 Base-Backbone interact. energy: -1.163 local terms energy: -199.870415 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: -106.200 (S_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: 134 Temperature: 1.250000 Total energy: -673.585261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.585261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185261 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.864 local terms energy: -210.329683 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -646.774095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.774095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574095 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -147.359 Base-Backbone interact. energy: 0.583 local terms energy: -193.902920 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -31.876 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: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -603.476164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.476164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.076164 (E_RNA) where: Base-Base interactions energy: -317.381 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.536 local terms energy: -181.159004 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1013.759007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.759007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.759007 (E_RNA) where: Base-Base interactions energy: -609.560 where: short stacking energy: -286.243 Base-Backbone interact. energy: -1.023 local terms energy: -295.176042 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -82.354 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -939.382124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.382124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.382124 (E_RNA) where: Base-Base interactions energy: -545.771 where: short stacking energy: -237.162 Base-Backbone interact. energy: 0.161 local terms energy: -285.772348 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -63.335 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -887.853379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.853379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.853379 (E_RNA) where: Base-Base interactions energy: -519.520 where: short stacking energy: -243.742 Base-Backbone interact. energy: -1.210 local terms energy: -259.123828 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -69.447 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -826.147640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.147640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.147640 (E_RNA) where: Base-Base interactions energy: -467.711 where: short stacking energy: -219.603 Base-Backbone interact. energy: -0.656 local terms energy: -249.781074 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -59.721 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -792.291354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.291354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.291354 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -204.200 Base-Backbone interact. energy: -1.238 local terms energy: -252.025136 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -51.404 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: 135 Temperature: 1.150000 Total energy: -709.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139004 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.925 local terms energy: -215.455928 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: -104.400 (S_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: 135 Temperature: 1.200000 Total energy: -707.046879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.046879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.046879 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.174 local terms energy: -194.592559 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -32.749 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -656.820749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.820749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620749 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -154.231 Base-Backbone interact. energy: -1.322 local terms energy: -203.212310 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: -106.200 (S_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: 135 Temperature: 1.300000 Total energy: -643.238344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.238344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.038344 (E_RNA) where: Base-Base interactions energy: -347.394 where: short stacking energy: -148.057 Base-Backbone interact. energy: 3.742 local terms energy: -193.386361 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -27.309 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -589.138778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.138778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.138778 (E_RNA) where: Base-Base interactions energy: -320.044 where: short stacking energy: -135.000 Base-Backbone interact. energy: -1.035 local terms energy: -160.059454 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1014.934411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.934411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.934411 (E_RNA) where: Base-Base interactions energy: -618.676 where: short stacking energy: -301.823 Base-Backbone interact. energy: -0.650 local terms energy: -287.608520 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -64.305 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -82.266 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -939.435940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.435940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.235940 (E_RNA) where: Base-Base interactions energy: -569.719 where: short stacking energy: -243.211 Base-Backbone interact. energy: 0.593 local terms energy: -264.109799 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -920.655551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.655551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.255551 (E_RNA) where: Base-Base interactions energy: -543.313 where: short stacking energy: -237.654 Base-Backbone interact. energy: -0.684 local terms energy: -272.258267 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -62.394 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -816.080609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.080609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.080609 (E_RNA) where: Base-Base interactions energy: -471.374 where: short stacking energy: -205.797 Base-Backbone interact. energy: -0.899 local terms energy: -235.807682 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -50.049 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: 136 Temperature: 1.100000 Total energy: -790.438242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.438242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.238242 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -213.094 Base-Backbone interact. energy: -1.476 local terms energy: -238.786697 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -50.562 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: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -705.296597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.296597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896597 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -191.838 Base-Backbone interact. energy: -0.282 local terms energy: -186.153743 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: -104.400 (S_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: 136 Temperature: 1.200000 Total energy: -722.184438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.184438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.984438 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -165.963 Base-Backbone interact. energy: -1.445 local terms energy: -218.605353 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -39.201 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -660.465536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.465536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665536 (E_RNA) where: Base-Base interactions energy: -364.076 where: short stacking energy: -135.974 Base-Backbone interact. energy: -1.290 local terms energy: -194.299447 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -18.551 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: 136 Temperature: 1.300000 Total energy: -642.148874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.148874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.548874 (E_RNA) where: Base-Base interactions energy: -339.471 where: short stacking energy: -136.137 Base-Backbone interact. energy: 0.004 local terms energy: -200.081445 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -21.887 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -653.126097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.126097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.726097 (E_RNA) where: Base-Base interactions energy: -359.029 where: short stacking energy: -164.781 Base-Backbone interact. energy: -1.347 local terms energy: -188.350072 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -35.789 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1012.410430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.410430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.210430 (E_RNA) where: Base-Base interactions energy: -615.316 where: short stacking energy: -290.963 Base-Backbone interact. energy: -1.565 local terms energy: -289.329354 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -85.828 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: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -952.463686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.463686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.263686 (E_RNA) where: Base-Base interactions energy: -558.651 where: short stacking energy: -261.785 Base-Backbone interact. energy: -0.760 local terms energy: -286.852624 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -79.129 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -922.356328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.356328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.356328 (E_RNA) where: Base-Base interactions energy: -555.335 where: short stacking energy: -231.052 Base-Backbone interact. energy: 1.388 local terms energy: -260.409574 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -814.831753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.831753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.831753 (E_RNA) where: Base-Base interactions energy: -469.358 where: short stacking energy: -208.193 Base-Backbone interact. energy: 2.305 local terms energy: -239.778542 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -51.611 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -829.178467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.178467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.178467 (E_RNA) where: Base-Base interactions energy: -459.490 where: short stacking energy: -232.267 Base-Backbone interact. energy: -0.315 local terms energy: -261.374036 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -61.757 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -784.632931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.632931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.632931 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -177.759 Base-Backbone interact. energy: -1.103 local terms energy: -229.339791 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -41.438 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -683.452630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.452630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252630 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -174.756 Base-Backbone interact. energy: 0.076 local terms energy: -192.369352 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -31.068 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: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -675.612092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.612092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.412092 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -162.724 Base-Backbone interact. energy: 0.341 local terms energy: -201.229410 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -39.338 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -647.364635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.364635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164635 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -148.315 Base-Backbone interact. energy: -1.813 local terms energy: -203.046458 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -25.091 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -649.528357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.528357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.128357 (E_RNA) where: Base-Base interactions energy: -347.572 where: short stacking energy: -154.181 Base-Backbone interact. energy: -1.104 local terms energy: -196.453043 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -43.429 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1021.592462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.592462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.592462 (E_RNA) where: Base-Base interactions energy: -623.344 where: short stacking energy: -300.721 Base-Backbone interact. energy: -1.448 local terms energy: -288.799626 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -90.397 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -955.558603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.558603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.358603 (E_RNA) where: Base-Base interactions energy: -566.594 where: short stacking energy: -263.515 Base-Backbone interact. energy: -0.632 local terms energy: -282.132376 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -78.227 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: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -920.861004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.861004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.861004 (E_RNA) where: Base-Base interactions energy: -553.092 where: short stacking energy: -217.174 Base-Backbone interact. energy: -1.383 local terms energy: -258.386211 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -53.252 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -798.426661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.426661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.826661 (E_RNA) where: Base-Base interactions energy: -482.523 where: short stacking energy: -203.019 Base-Backbone interact. energy: -1.142 local terms energy: -212.161690 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -788.715985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.715985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.715985 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -217.638 Base-Backbone interact. energy: -2.400 local terms energy: -238.327000 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -734.061604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.061604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.061604 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -188.747 Base-Backbone interact. energy: 0.695 local terms energy: -233.637431 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -48.851 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -682.249719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.249719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249719 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -169.320 Base-Backbone interact. energy: 1.752 local terms energy: -189.150348 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -693.722956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.722956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.722956 (E_RNA) where: Base-Base interactions energy: -379.500 where: short stacking energy: -164.880 Base-Backbone interact. energy: -1.645 local terms energy: -204.577421 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -34.745 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -635.787785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.787785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.787785 (E_RNA) where: Base-Base interactions energy: -341.284 where: short stacking energy: -148.519 Base-Backbone interact. energy: -2.127 local terms energy: -184.377242 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -24.395 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -681.491565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.491565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.091565 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.719 local terms energy: -197.990060 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: -104.400 (S_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: 139 Temperature: 0.900000 Total energy: -1024.183074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.183074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.183074 (E_RNA) where: Base-Base interactions energy: -609.857 where: short stacking energy: -289.780 Base-Backbone interact. energy: -0.108 local terms energy: -306.218084 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -85.379 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -945.188153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.188153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.188153 (E_RNA) where: Base-Base interactions energy: -553.206 where: short stacking energy: -258.081 Base-Backbone interact. energy: -0.720 local terms energy: -283.262248 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -74.709 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -907.590200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.590200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.390200 (E_RNA) where: Base-Base interactions energy: -549.215 where: short stacking energy: -231.088 Base-Backbone interact. energy: -0.803 local terms energy: -251.371535 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -52.065 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: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -860.063663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.063663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.863663 (E_RNA) where: Base-Base interactions energy: -506.918 where: short stacking energy: -239.061 Base-Backbone interact. energy: 1.054 local terms energy: -247.999684 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -62.637 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -747.107153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.107153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.907153 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -176.935 Base-Backbone interact. energy: -2.165 local terms energy: -223.966379 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -36.637 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: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -735.806346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.806346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.606346 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -177.529 Base-Backbone interact. energy: -1.754 local terms energy: -238.144735 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -47.972 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -677.261475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.261475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.861475 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -169.532 Base-Backbone interact. energy: 1.890 local terms energy: -212.407949 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -29.989 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -682.248611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.248611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448611 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -175.566 Base-Backbone interact. energy: -1.197 local terms energy: -203.252940 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -42.826 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -662.352041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.352041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.352041 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -150.058 Base-Backbone interact. energy: 2.615 local terms energy: -183.762446 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -25.689 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -616.492539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.492539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.692539 (E_RNA) where: Base-Base interactions energy: -338.939 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.712 local terms energy: -176.041705 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1007.419120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.419120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.419120 (E_RNA) where: Base-Base interactions energy: -595.408 where: short stacking energy: -291.880 Base-Backbone interact. energy: 0.596 local terms energy: -304.606811 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -84.441 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -951.756254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.756254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.756254 (E_RNA) where: Base-Base interactions energy: -559.618 where: short stacking energy: -270.625 Base-Backbone interact. energy: -1.830 local terms energy: -282.308287 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -80.511 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -930.010274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.010274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.810274 (E_RNA) where: Base-Base interactions energy: -549.490 where: short stacking energy: -227.897 Base-Backbone interact. energy: -0.073 local terms energy: -274.247189 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -62.047 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -875.686453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.686453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.686453 (E_RNA) where: Base-Base interactions energy: -503.606 where: short stacking energy: -238.314 Base-Backbone interact. energy: -1.051 local terms energy: -263.029165 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: -108.000 (S_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: 140 Temperature: 1.100000 Total energy: -769.226886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.226886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.026886 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -211.521 Base-Backbone interact. energy: -0.840 local terms energy: -225.495018 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -720.232309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.232309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.032309 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -183.455 Base-Backbone interact. energy: -0.163 local terms energy: -223.687248 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -43.853 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -734.184106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.184106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.784106 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -190.336 Base-Backbone interact. energy: 1.436 local terms energy: -232.639104 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -48.027 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -629.254447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.254447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.254447 (E_RNA) where: Base-Base interactions energy: -339.888 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.081 local terms energy: -181.285764 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -21.495 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -671.165329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.165329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965329 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -149.069 Base-Backbone interact. energy: 1.156 local terms energy: -207.844623 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -655.152242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.152242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952242 (E_RNA) where: Base-Base interactions energy: -345.744 where: short stacking energy: -143.341 Base-Backbone interact. energy: 0.096 local terms energy: -203.303815 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -30.401 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1022.729805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.729805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.729805 (E_RNA) where: Base-Base interactions energy: -618.672 where: short stacking energy: -298.571 Base-Backbone interact. energy: -0.288 local terms energy: -295.769898 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -85.965 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -962.667835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.667835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.667835 (E_RNA) where: Base-Base interactions energy: -583.068 where: short stacking energy: -256.741 Base-Backbone interact. energy: -0.044 local terms energy: -271.555488 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -69.389 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -949.262958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.262958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.262958 (E_RNA) where: Base-Base interactions energy: -552.562 where: short stacking energy: -254.269 Base-Backbone interact. energy: 1.906 local terms energy: -290.606456 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -43.372 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -870.551616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.551616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.551616 (E_RNA) where: Base-Base interactions energy: -499.605 where: short stacking energy: -227.784 Base-Backbone interact. energy: -0.484 local terms energy: -262.462833 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -68.873 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -819.388052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.388052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.188052 (E_RNA) where: Base-Base interactions energy: -458.052 where: short stacking energy: -200.751 Base-Backbone interact. energy: -2.824 local terms energy: -252.312570 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -48.777 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -748.814021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.814021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.414021 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -203.899 Base-Backbone interact. energy: -1.440 local terms energy: -201.267081 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -40.932 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -682.549680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.549680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349680 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.954 local terms energy: -193.348510 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -37.364 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -695.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257890 (E_RNA) where: Base-Base interactions energy: -389.685 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.762 local terms energy: -198.810737 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -41.485 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -597.083675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.083675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.083675 (E_RNA) where: Base-Base interactions energy: -311.036 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.372 local terms energy: -186.675481 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -16.970 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -651.350955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.350955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150955 (E_RNA) where: Base-Base interactions energy: -345.738 where: short stacking energy: -149.254 Base-Backbone interact. energy: 1.345 local terms energy: -200.757902 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -27.808 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1023.666858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.666858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.666858 (E_RNA) where: Base-Base interactions energy: -612.338 where: short stacking energy: -295.649 Base-Backbone interact. energy: 0.102 local terms energy: -303.430731 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -64.914 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -87.098 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -949.120062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.120062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.120062 (E_RNA) where: Base-Base interactions energy: -576.128 where: short stacking energy: -241.615 Base-Backbone interact. energy: -2.276 local terms energy: -262.716261 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -62.263 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -926.850219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.850219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.650219 (E_RNA) where: Base-Base interactions energy: -548.517 where: short stacking energy: -265.599 Base-Backbone interact. energy: -0.680 local terms energy: -271.453438 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -77.432 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -891.782809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.782809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.782809 (E_RNA) where: Base-Base interactions energy: -525.014 where: short stacking energy: -236.672 Base-Backbone interact. energy: 1.467 local terms energy: -260.235476 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -851.867849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.867849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.667849 (E_RNA) where: Base-Base interactions energy: -490.232 where: short stacking energy: -211.967 Base-Backbone interact. energy: -2.517 local terms energy: -252.918347 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -47.262 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -779.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.727527 (E_RNA) where: Base-Base interactions energy: -449.070 where: short stacking energy: -217.947 Base-Backbone interact. energy: -0.296 local terms energy: -224.362087 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -50.211 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -721.640547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.640547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.440547 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -191.614 Base-Backbone interact. energy: 0.234 local terms energy: -219.087443 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -49.761 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -698.800712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.800712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800712 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -188.214 Base-Backbone interact. energy: -0.461 local terms energy: -204.434960 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -40.378 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -663.652776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652776 (E_RNA) where: Base-Base interactions energy: -351.312 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.928 local terms energy: -203.412885 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -32.413 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -608.817823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.817823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.217823 (E_RNA) where: Base-Base interactions energy: -316.521 where: short stacking energy: -131.459 Base-Backbone interact. energy: 0.401 local terms energy: -190.097900 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1040.384509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.384509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.384509 (E_RNA) where: Base-Base interactions energy: -610.363 where: short stacking energy: -296.151 Base-Backbone interact. energy: -2.228 local terms energy: -319.793021 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -89.682 Dist. restrs. and SS energy: -108.000 (S_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: 143 Temperature: 0.950000 Total energy: -951.601957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.601957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.401957 (E_RNA) where: Base-Base interactions energy: -573.424 where: short stacking energy: -251.612 Base-Backbone interact. energy: -2.126 local terms energy: -269.852093 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -67.869 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: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -909.961940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.961940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.961940 (E_RNA) where: Base-Base interactions energy: -528.231 where: short stacking energy: -261.997 Base-Backbone interact. energy: -2.938 local terms energy: -270.792751 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -76.889 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -889.607682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.607682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.607682 (E_RNA) where: Base-Base interactions energy: -520.958 where: short stacking energy: -242.631 Base-Backbone interact. energy: -0.200 local terms energy: -260.450125 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -855.582934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.582934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.382934 (E_RNA) where: Base-Base interactions energy: -503.637 where: short stacking energy: -215.665 Base-Backbone interact. energy: -2.710 local terms energy: -243.035946 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -64.109 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -732.591016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.591016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.391016 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -196.487 Base-Backbone interact. energy: -0.821 local terms energy: -218.794025 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -44.784 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -715.844983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.844983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644983 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -183.500 Base-Backbone interact. energy: 0.594 local terms energy: -223.655223 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: -106.200 (S_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: 143 Temperature: 1.250000 Total energy: -658.772225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.772225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.372225 (E_RNA) where: Base-Base interactions energy: -360.494 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.317 local terms energy: -193.561107 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: -104.400 (S_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: 143 Temperature: 1.300000 Total energy: -624.153698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.153698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.153698 (E_RNA) where: Base-Base interactions energy: -336.302 where: short stacking energy: -143.284 Base-Backbone interact. energy: 1.282 local terms energy: -181.134179 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -24.633 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -610.954018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.954018 (E_RNA) where: Base-Base interactions energy: -345.186 where: short stacking energy: -149.668 Base-Backbone interact. energy: 1.258 local terms energy: -168.026973 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -26.979 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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1024.025097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.025097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.825097 (E_RNA) where: Base-Base interactions energy: -612.786 where: short stacking energy: -293.100 Base-Backbone interact. energy: -1.789 local terms energy: -303.249260 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -84.360 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: 144 Temperature: 0.950000 Total energy: -957.688766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.688766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.688766 (E_RNA) where: Base-Base interactions energy: -577.857 where: short stacking energy: -255.171 Base-Backbone interact. energy: -0.493 local terms energy: -271.339599 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -62.437 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: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -931.498126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.498126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.498126 (E_RNA) where: Base-Base interactions energy: -544.781 where: short stacking energy: -262.973 Base-Backbone interact. energy: -0.801 local terms energy: -277.916259 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -913.641577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.641577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.441577 (E_RNA) where: Base-Base interactions energy: -540.043 where: short stacking energy: -235.665 Base-Backbone interact. energy: -0.040 local terms energy: -267.358690 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -71.169 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -846.885032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.885032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.485032 (E_RNA) where: Base-Base interactions energy: -496.460 where: short stacking energy: -218.894 Base-Backbone interact. energy: -2.235 local terms energy: -243.790478 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -50.327 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -711.007573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.007573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.007573 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -184.377 Base-Backbone interact. energy: -0.088 local terms energy: -217.415606 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -41.046 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -706.072852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.072852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072852 (E_RNA) where: Base-Base interactions energy: -376.019 where: short stacking energy: -180.943 Base-Backbone interact. energy: 0.110 local terms energy: -222.163855 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -43.547 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -661.401575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.401575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201575 (E_RNA) where: Base-Base interactions energy: -352.186 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.246 local terms energy: -202.769635 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -32.982 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -679.505152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.505152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305152 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -175.918 Base-Backbone interact. energy: -1.040 local terms energy: -176.310024 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -31.658 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: 144 Temperature: 1.350000 Total energy: -586.975303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.175303 (E_RNA) where: Base-Base interactions energy: -331.778 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.620 local terms energy: -153.777927 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1025.251770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.251770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.251770 (E_RNA) where: Base-Base interactions energy: -605.729 where: short stacking energy: -296.930 Base-Backbone interact. energy: -2.180 local terms energy: -309.342370 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -60.801 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -87.546 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -931.739698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.739698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.739698 (E_RNA) where: Base-Base interactions energy: -554.885 where: short stacking energy: -240.392 Base-Backbone interact. energy: -1.460 local terms energy: -267.394695 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -67.862 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: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -935.730846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.730846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.730846 (E_RNA) where: Base-Base interactions energy: -551.969 where: short stacking energy: -258.625 Base-Backbone interact. energy: -1.748 local terms energy: -274.014308 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -73.814 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -919.158464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.158464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.958464 (E_RNA) where: Base-Base interactions energy: -538.668 where: short stacking energy: -243.071 Base-Backbone interact. energy: -0.451 local terms energy: -273.839933 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -848.354093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.354093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.354093 (E_RNA) where: Base-Base interactions energy: -482.417 where: short stacking energy: -200.404 Base-Backbone interact. energy: -2.102 local terms energy: -255.835740 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -52.461 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -728.339656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.339656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.939656 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -183.869 Base-Backbone interact. energy: -0.314 local terms energy: -225.235704 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -44.692 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -737.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.043003 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -194.775 Base-Backbone interact. energy: -0.158 local terms energy: -225.527616 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -45.539 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -660.036718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.036718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.036718 (E_RNA) where: Base-Base interactions energy: -344.229 where: short stacking energy: -155.659 Base-Backbone interact. energy: -1.223 local terms energy: -206.585064 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -33.027 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -639.770219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.770219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770219 (E_RNA) where: Base-Base interactions energy: -362.188 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.646 local terms energy: -168.936132 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -27.721 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -632.652681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.652681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252681 (E_RNA) where: Base-Base interactions energy: -327.993 where: short stacking energy: -142.592 Base-Backbone interact. energy: -1.029 local terms energy: -199.230664 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1008.808530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.808530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.808530 (E_RNA) where: Base-Base interactions energy: -605.261 where: short stacking energy: -289.491 Base-Backbone interact. energy: -0.495 local terms energy: -295.053097 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -82.919 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -964.917176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.917176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.917176 (E_RNA) where: Base-Base interactions energy: -582.273 where: short stacking energy: -253.243 Base-Backbone interact. energy: -1.576 local terms energy: -273.068632 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -66.168 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -916.340728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.340728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.340728 (E_RNA) where: Base-Base interactions energy: -516.312 where: short stacking energy: -246.679 Base-Backbone interact. energy: -0.978 local terms energy: -291.051705 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -76.942 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: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -936.009917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.009917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.009917 (E_RNA) where: Base-Base interactions energy: -559.349 where: short stacking energy: -242.199 Base-Backbone interact. energy: 1.743 local terms energy: -270.404058 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -71.942 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -833.749076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.749076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.749076 (E_RNA) where: Base-Base interactions energy: -486.282 where: short stacking energy: -237.047 Base-Backbone interact. energy: -2.469 local terms energy: -236.998005 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: -108.000 (S_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: 146 Temperature: 1.150000 Total energy: -747.091106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.091106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.891106 (E_RNA) where: Base-Base interactions energy: -416.449 where: short stacking energy: -186.993 Base-Backbone interact. energy: -3.363 local terms energy: -221.079757 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -46.843 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -739.474444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.474444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.274444 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -202.040 Base-Backbone interact. energy: -0.571 local terms energy: -213.260130 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -38.429 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -639.384377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.384377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.784377 (E_RNA) where: Base-Base interactions energy: -352.516 where: short stacking energy: -151.374 Base-Backbone interact. energy: -1.734 local terms energy: -182.533974 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -26.391 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -619.590322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.590322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990322 (E_RNA) where: Base-Base interactions energy: -324.888 where: short stacking energy: -138.361 Base-Backbone interact. energy: 2.704 local terms energy: -194.806384 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: -102.600 (S_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: 146 Temperature: 1.350000 Total energy: -614.759457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.559457 (E_RNA) where: Base-Base interactions energy: -318.749 where: short stacking energy: -125.357 Base-Backbone interact. energy: 2.621 local terms energy: -192.431145 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -10.157 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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1031.553772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.553772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.553772 (E_RNA) where: Base-Base interactions energy: -630.815 where: short stacking energy: -308.055 Base-Backbone interact. energy: -1.637 local terms energy: -291.101738 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -97.639 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -964.589552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.589552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.389552 (E_RNA) where: Base-Base interactions energy: -576.742 where: short stacking energy: -248.851 Base-Backbone interact. energy: -1.712 local terms energy: -279.934700 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -70.483 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -921.909899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.909899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.909899 (E_RNA) where: Base-Base interactions energy: -530.461 where: short stacking energy: -253.853 Base-Backbone interact. energy: -0.029 local terms energy: -283.419720 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -73.823 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -897.341844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.341844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.141844 (E_RNA) where: Base-Base interactions energy: -523.472 where: short stacking energy: -235.938 Base-Backbone interact. energy: -0.497 local terms energy: -267.173321 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -33.313 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -830.393734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.393734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.393734 (E_RNA) where: Base-Base interactions energy: -486.190 where: short stacking energy: -234.949 Base-Backbone interact. energy: 3.084 local terms energy: -239.287595 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -50.589 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -763.292585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.292585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.292585 (E_RNA) where: Base-Base interactions energy: -412.364 where: short stacking energy: -204.055 Base-Backbone interact. energy: -0.084 local terms energy: -242.844494 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -58.800 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -722.171779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.171779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.171779 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -181.103 Base-Backbone interact. energy: -0.690 local terms energy: -218.069377 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.931 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -644.947692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.947692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947692 (E_RNA) where: Base-Base interactions energy: -327.722 where: short stacking energy: -132.742 Base-Backbone interact. energy: -1.213 local terms energy: -208.012816 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -16.800 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -660.637691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.637691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037691 (E_RNA) where: Base-Base interactions energy: -356.078 where: short stacking energy: -158.611 Base-Backbone interact. energy: -1.138 local terms energy: -200.822579 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: -102.600 (S_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: 147 Temperature: 1.350000 Total energy: -633.850125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.850125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850125 (E_RNA) where: Base-Base interactions energy: -329.418 where: short stacking energy: -142.913 Base-Backbone interact. energy: 1.950 local terms energy: -198.381604 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -20.842 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1029.159911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.159911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.959911 (E_RNA) where: Base-Base interactions energy: -607.405 where: short stacking energy: -283.047 Base-Backbone interact. energy: -0.463 local terms energy: -315.091586 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -88.313 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -942.986532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.986532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.986532 (E_RNA) where: Base-Base interactions energy: -566.961 where: short stacking energy: -250.151 Base-Backbone interact. energy: 0.796 local terms energy: -268.821673 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -64.124 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -914.693750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.693750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.693750 (E_RNA) where: Base-Base interactions energy: -533.617 where: short stacking energy: -254.601 Base-Backbone interact. energy: 0.341 local terms energy: -273.417848 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -75.712 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -924.392386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.392386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.192386 (E_RNA) where: Base-Base interactions energy: -548.812 where: short stacking energy: -246.731 Base-Backbone interact. energy: -0.543 local terms energy: -268.837491 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -73.697 Dist. restrs. and SS energy: -106.200 (S_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: 148 Temperature: 1.100000 Total energy: -838.380884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.380884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.180884 (E_RNA) where: Base-Base interactions energy: -491.233 where: short stacking energy: -219.358 Base-Backbone interact. energy: -0.073 local terms energy: -240.873987 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: -106.200 (S_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: 148 Temperature: 1.150000 Total energy: -741.649254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.449254 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -193.434 Base-Backbone interact. energy: -0.079 local terms energy: -238.546109 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -49.042 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -722.556108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.556108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.156108 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.611 local terms energy: -226.452248 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -104.400 (S_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: 148 Temperature: 1.250000 Total energy: -654.482482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.482482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282482 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -151.538 Base-Backbone interact. energy: 2.082 local terms energy: -184.583881 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -23.482 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -628.945380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.945380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.945380 (E_RNA) where: Base-Base interactions energy: -339.670 where: short stacking energy: -134.293 Base-Backbone interact. energy: -1.785 local terms energy: -179.490206 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -18.393 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -668.721496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.721496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321496 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -173.682 Base-Backbone interact. energy: 0.221 local terms energy: -181.339778 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: -104.400 (S_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: 149 Temperature: 0.900000 Total energy: -1025.178809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.178809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.978809 (E_RNA) where: Base-Base interactions energy: -606.572 where: short stacking energy: -299.586 Base-Backbone interact. energy: 0.816 local terms energy: -313.222621 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -62.582 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -86.426 Dist. restrs. and SS energy: -106.200 (S_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: 149 Temperature: 0.950000 Total energy: -952.082300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.082300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.882300 (E_RNA) where: Base-Base interactions energy: -581.452 where: short stacking energy: -236.530 Base-Backbone interact. energy: -2.899 local terms energy: -261.531070 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -928.751879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.751879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.551879 (E_RNA) where: Base-Base interactions energy: -558.101 where: short stacking energy: -259.541 Base-Backbone interact. energy: -1.501 local terms energy: -262.950071 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -928.535382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.535382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.335382 (E_RNA) where: Base-Base interactions energy: -551.485 where: short stacking energy: -265.182 Base-Backbone interact. energy: -1.058 local terms energy: -269.792512 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -72.248 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -839.326566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.326566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.126566 (E_RNA) where: Base-Base interactions energy: -502.500 where: short stacking energy: -211.189 Base-Backbone interact. energy: -3.700 local terms energy: -226.925727 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: -106.200 (S_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: 149 Temperature: 1.150000 Total energy: -755.273064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.273064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.273064 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -187.994 Base-Backbone interact. energy: -2.644 local terms energy: -227.924007 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -42.583 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -735.868868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.868868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.868868 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -201.318 Base-Backbone interact. energy: -1.241 local terms energy: -219.696928 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -45.424 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -662.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968489 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.046 local terms energy: -189.768171 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -26.470 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: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -655.630279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.630279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430279 (E_RNA) where: Base-Base interactions energy: -348.844 where: short stacking energy: -135.402 Base-Backbone interact. energy: 1.538 local terms energy: -202.124710 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: -106.200 (S_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: 149 Temperature: 1.350000 Total energy: -683.231521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.231521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031521 (E_RNA) where: Base-Base interactions energy: -364.985 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.659 local terms energy: -211.386927 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1030.923431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.923431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.923431 (E_RNA) where: Base-Base interactions energy: -629.752 where: short stacking energy: -299.784 Base-Backbone interact. energy: -1.342 local terms energy: -291.829108 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -91.727 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -962.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.431632 (E_RNA) where: Base-Base interactions energy: -592.113 where: short stacking energy: -239.754 Base-Backbone interact. energy: -0.914 local terms energy: -261.404156 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -57.982 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -899.181268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.181268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.781268 (E_RNA) where: Base-Base interactions energy: -529.505 where: short stacking energy: -237.223 Base-Backbone interact. energy: -2.870 local terms energy: -262.405770 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -913.017479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.417479 (E_RNA) where: Base-Base interactions energy: -532.617 where: short stacking energy: -247.226 Base-Backbone interact. energy: -1.491 local terms energy: -276.308975 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -795.631518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.631518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.631518 (E_RNA) where: Base-Base interactions energy: -459.593 where: short stacking energy: -195.964 Base-Backbone interact. energy: -0.604 local terms energy: -227.434339 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -48.498 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -725.637962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.037962 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.904 local terms energy: -239.480755 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -717.973098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.973098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.973098 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -188.588 Base-Backbone interact. energy: -0.813 local terms energy: -212.283968 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -40.399 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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -647.283797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.283797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.283797 (E_RNA) where: Base-Base interactions energy: -331.701 where: short stacking energy: -141.461 Base-Backbone interact. energy: 4.177 local terms energy: -211.760604 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -26.699 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -677.591076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.591076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991076 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -171.027 Base-Backbone interact. energy: -1.994 local terms energy: -201.328371 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.554 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -604.862206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.462206 (E_RNA) where: Base-Base interactions energy: -328.834 where: short stacking energy: -125.357 Base-Backbone interact. energy: -0.097 local terms energy: -171.531098 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -13.050 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1025.865446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.865446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.665446 (E_RNA) where: Base-Base interactions energy: -613.250 where: short stacking energy: -291.424 Base-Backbone interact. energy: 0.291 local terms energy: -306.706378 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -44.472 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: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -956.123633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.123633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.123633 (E_RNA) where: Base-Base interactions energy: -578.893 where: short stacking energy: -239.431 Base-Backbone interact. energy: -1.533 local terms energy: -267.697867 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -65.848 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -939.207899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.207899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.207899 (E_RNA) where: Base-Base interactions energy: -557.248 where: short stacking energy: -270.780 Base-Backbone interact. energy: -1.575 local terms energy: -272.384988 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -72.711 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: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -904.942096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.942096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.542096 (E_RNA) where: Base-Base interactions energy: -545.586 where: short stacking energy: -241.610 Base-Backbone interact. energy: 1.853 local terms energy: -256.809374 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -826.069920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.069920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.869920 (E_RNA) where: Base-Base interactions energy: -476.553 where: short stacking energy: -216.034 Base-Backbone interact. energy: -3.643 local terms energy: -239.674315 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -52.846 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -724.154785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.154785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.154785 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -174.598 Base-Backbone interact. energy: -1.129 local terms energy: -221.745839 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -43.461 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: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -707.966846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.966846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366846 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -189.416 Base-Backbone interact. energy: 0.419 local terms energy: -218.564826 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -39.349 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -676.559576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.559576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.559576 (E_RNA) where: Base-Base interactions energy: -377.578 where: short stacking energy: -169.489 Base-Backbone interact. energy: 0.452 local terms energy: -191.433150 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -31.963 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -636.535845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.535845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.535845 (E_RNA) where: Base-Base interactions energy: -340.571 where: short stacking energy: -136.280 Base-Backbone interact. energy: -1.322 local terms energy: -186.643070 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -28.425 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -590.624276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424276 (E_RNA) where: Base-Base interactions energy: -329.192 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.012 local terms energy: -155.219854 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -17.965 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -998.248938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.248938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.048938 (E_RNA) where: Base-Base interactions energy: -589.042 where: short stacking energy: -285.909 Base-Backbone interact. energy: -1.360 local terms energy: -301.646573 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -86.751 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: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -921.650030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.650030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.450030 (E_RNA) where: Base-Base interactions energy: -546.049 where: short stacking energy: -240.564 Base-Backbone interact. energy: 0.272 local terms energy: -269.673701 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -938.291736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.291736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.291736 (E_RNA) where: Base-Base interactions energy: -555.160 where: short stacking energy: -250.989 Base-Backbone interact. energy: 2.142 local terms energy: -277.274010 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -76.359 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -901.742795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.742795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.542795 (E_RNA) where: Base-Base interactions energy: -543.327 where: short stacking energy: -257.958 Base-Backbone interact. energy: -0.881 local terms energy: -251.335186 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -76.061 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -847.080813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.080813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.080813 (E_RNA) where: Base-Base interactions energy: -490.675 where: short stacking energy: -206.421 Base-Backbone interact. energy: -0.766 local terms energy: -247.639710 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -66.381 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -743.930331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.930331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.930331 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -197.770 Base-Backbone interact. energy: -0.054 local terms energy: -217.767762 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -47.100 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -738.435216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.435216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.235216 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -199.555 Base-Backbone interact. energy: -0.615 local terms energy: -219.033417 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: -106.200 (S_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: 152 Temperature: 1.250000 Total energy: -670.710144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.710144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.310144 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -166.564 Base-Backbone interact. energy: -1.989 local terms energy: -186.042827 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: -104.400 (S_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: 152 Temperature: 1.300000 Total energy: -590.174182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.974182 (E_RNA) where: Base-Base interactions energy: -318.094 where: short stacking energy: -127.681 Base-Backbone interact. energy: -1.198 local terms energy: -173.681548 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -15.528 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -629.335416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.335416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.335416 (E_RNA) where: Base-Base interactions energy: -326.960 where: short stacking energy: -137.112 Base-Backbone interact. energy: -1.080 local terms energy: -193.295636 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -23.502 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1014.643377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.643377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.643377 (E_RNA) where: Base-Base interactions energy: -598.022 where: short stacking energy: -278.949 Base-Backbone interact. energy: -0.876 local terms energy: -307.746168 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -92.204 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: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -957.762158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.762158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.562158 (E_RNA) where: Base-Base interactions energy: -565.494 where: short stacking energy: -261.124 Base-Backbone interact. energy: -1.170 local terms energy: -284.898283 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -75.175 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: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -941.410902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.410902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.210902 (E_RNA) where: Base-Base interactions energy: -570.757 where: short stacking energy: -243.206 Base-Backbone interact. energy: -1.916 local terms energy: -262.538748 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: -106.200 (S_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: 153 Temperature: 1.050000 Total energy: -914.721315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.721315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.721315 (E_RNA) where: Base-Base interactions energy: -535.547 where: short stacking energy: -236.410 Base-Backbone interact. energy: -1.296 local terms energy: -269.878079 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -78.643 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -813.404198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.404198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.004198 (E_RNA) where: Base-Base interactions energy: -467.369 where: short stacking energy: -216.519 Base-Backbone interact. energy: -1.041 local terms energy: -240.593566 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -768.704500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.704500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.704500 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -189.419 Base-Backbone interact. energy: -0.262 local terms energy: -221.028683 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -55.234 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -715.376040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.376040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376040 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -173.985 Base-Backbone interact. energy: 1.692 local terms energy: -208.950535 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -35.343 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -693.796001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.796001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.596001 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.975 local terms energy: -221.661863 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -33.576 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -612.739334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539334 (E_RNA) where: Base-Base interactions energy: -333.619 where: short stacking energy: -148.094 Base-Backbone interact. energy: 1.596 local terms energy: -183.516349 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -20.722 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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -618.144403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.144403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.544403 (E_RNA) where: Base-Base interactions energy: -321.712 where: short stacking energy: -120.530 Base-Backbone interact. energy: 1.499 local terms energy: -195.330755 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: -102.600 (S_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: 154 Temperature: 0.900000 Total energy: -1001.749815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.749815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.549815 (E_RNA) where: Base-Base interactions energy: -586.579 where: short stacking energy: -276.071 Base-Backbone interact. energy: -0.812 local terms energy: -308.158651 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -83.588 Dist. restrs. and SS energy: -106.200 (S_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: 154 Temperature: 0.950000 Total energy: -946.766430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.766430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.766430 (E_RNA) where: Base-Base interactions energy: -557.505 where: short stacking energy: -252.654 Base-Backbone interact. energy: 1.496 local terms energy: -282.757641 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -69.667 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -930.495801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.495801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.495801 (E_RNA) where: Base-Base interactions energy: -537.396 where: short stacking energy: -251.461 Base-Backbone interact. energy: -1.333 local terms energy: -283.766936 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -74.474 Dist. restrs. and SS energy: -108.000 (S_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: 154 Temperature: 1.050000 Total energy: -915.740839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.740839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.740839 (E_RNA) where: Base-Base interactions energy: -543.086 where: short stacking energy: -229.512 Base-Backbone interact. energy: -0.176 local terms energy: -264.479480 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -65.163 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -785.375347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.375347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.175347 (E_RNA) where: Base-Base interactions energy: -442.496 where: short stacking energy: -193.718 Base-Backbone interact. energy: 0.925 local terms energy: -237.604509 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -809.354156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.354156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.354156 (E_RNA) where: Base-Base interactions energy: -459.929 where: short stacking energy: -200.240 Base-Backbone interact. energy: 1.544 local terms energy: -242.969331 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -58.343 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -720.053142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.053142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.053142 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -189.775 Base-Backbone interact. energy: -0.989 local terms energy: -203.642561 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -46.519 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -696.728353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.728353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728353 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -160.918 Base-Backbone interact. energy: 3.242 local terms energy: -214.059915 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -40.676 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -633.527671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.527671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.927671 (E_RNA) where: Base-Base interactions energy: -350.549 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.048 local terms energy: -180.330238 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -598.124837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.124837 (E_RNA) where: Base-Base interactions energy: -331.311 where: short stacking energy: -134.619 Base-Backbone interact. energy: 1.415 local terms energy: -169.229409 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -13.592 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1007.889046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.889046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.889046 (E_RNA) where: Base-Base interactions energy: -607.129 where: short stacking energy: -288.554 Base-Backbone interact. energy: -1.474 local terms energy: -291.285501 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -78.576 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -975.895180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.895180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.895180 (E_RNA) where: Base-Base interactions energy: -576.286 where: short stacking energy: -270.361 Base-Backbone interact. energy: -1.815 local terms energy: -289.794355 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -82.602 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -943.613040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.613040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.613040 (E_RNA) where: Base-Base interactions energy: -559.494 where: short stacking energy: -262.366 Base-Backbone interact. energy: -1.192 local terms energy: -274.927013 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -78.515 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -929.997438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.997438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.997438 (E_RNA) where: Base-Base interactions energy: -552.371 where: short stacking energy: -225.931 Base-Backbone interact. energy: -2.995 local terms energy: -266.631506 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -61.507 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -822.749751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.749751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.749751 (E_RNA) where: Base-Base interactions energy: -461.163 where: short stacking energy: -212.510 Base-Backbone interact. energy: -1.421 local terms energy: -252.165238 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -53.058 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -773.142037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.142037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.742037 (E_RNA) where: Base-Base interactions energy: -448.384 where: short stacking energy: -185.458 Base-Backbone interact. energy: -2.072 local terms energy: -218.285436 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: -104.400 (S_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: -716.464797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.464797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.264797 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -182.668 Base-Backbone interact. energy: -0.969 local terms energy: -202.313708 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -43.095 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -700.917908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.917908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917908 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -186.322 Base-Backbone interact. energy: -0.659 local terms energy: -194.229015 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -38.464 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: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -633.830980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.830980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.430980 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -138.080 Base-Backbone interact. energy: -1.143 local terms energy: -175.790006 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -597.131743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.131743 (E_RNA) where: Base-Base interactions energy: -322.227 where: short stacking energy: -132.087 Base-Backbone interact. energy: 0.079 local terms energy: -166.983900 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -11.972 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1020.626412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.626412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.626412 (E_RNA) where: Base-Base interactions energy: -613.382 where: short stacking energy: -295.417 Base-Backbone interact. energy: -0.763 local terms energy: -298.481726 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -88.950 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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -943.530599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.530599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.530599 (E_RNA) where: Base-Base interactions energy: -552.324 where: short stacking energy: -263.740 Base-Backbone interact. energy: -0.871 local terms energy: -282.336277 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -80.931 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: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -927.512946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.512946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.312946 (E_RNA) where: Base-Base interactions energy: -566.460 where: short stacking energy: -226.271 Base-Backbone interact. energy: 0.082 local terms energy: -254.934963 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -911.987892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.987892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.587892 (E_RNA) where: Base-Base interactions energy: -545.535 where: short stacking energy: -254.203 Base-Backbone interact. energy: 0.198 local terms energy: -262.250558 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -841.130804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.130804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.730804 (E_RNA) where: Base-Base interactions energy: -491.799 where: short stacking energy: -232.439 Base-Backbone interact. energy: -0.400 local terms energy: -244.532634 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -60.708 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -735.910373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.910373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.910373 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.440 local terms energy: -220.705851 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -728.474039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.474039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.674039 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -195.203 Base-Backbone interact. energy: -1.562 local terms energy: -229.377086 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -42.139 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: 156 Temperature: 1.250000 Total energy: -702.537478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.537478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337478 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -175.831 Base-Backbone interact. energy: -1.279 local terms energy: -201.745923 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -32.960 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -622.821801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.821801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.821801 (E_RNA) where: Base-Base interactions energy: -331.714 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.036 local terms energy: -192.072083 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -31.632 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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -621.920547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.920547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.920547 (E_RNA) where: Base-Base interactions energy: -346.242 where: short stacking energy: -149.005 Base-Backbone interact. energy: 0.723 local terms energy: -168.402280 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: -108.000 (S_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: 157 Temperature: 0.900000 Total energy: -1003.391955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.391955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.391955 (E_RNA) where: Base-Base interactions energy: -598.558 where: short stacking energy: -287.891 Base-Backbone interact. energy: -0.861 local terms energy: -295.972316 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -86.556 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: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -950.928779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.928779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.528779 (E_RNA) where: Base-Base interactions energy: -565.680 where: short stacking energy: -226.936 Base-Backbone interact. energy: 2.054 local terms energy: -282.902662 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -65.061 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: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -927.831484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.831484 (E_RNA) where: Base-Base interactions energy: -538.709 where: short stacking energy: -254.856 Base-Backbone interact. energy: 0.686 local terms energy: -281.808399 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -77.234 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -935.421310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.421310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.221310 (E_RNA) where: Base-Base interactions energy: -574.092 where: short stacking energy: -259.089 Base-Backbone interact. energy: -1.221 local terms energy: -253.908229 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -75.541 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -795.604857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.604857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.604857 (E_RNA) where: Base-Base interactions energy: -441.841 where: short stacking energy: -216.661 Base-Backbone interact. energy: -0.356 local terms energy: -245.408230 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -38.313 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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -767.371515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.371515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.971515 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -182.396 Base-Backbone interact. energy: 0.439 local terms energy: -223.983573 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -47.235 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -734.063680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.063680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.863680 (E_RNA) where: Base-Base interactions energy: -383.982 where: short stacking energy: -179.446 Base-Backbone interact. energy: 0.094 local terms energy: -243.976238 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: -106.200 (S_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: 157 Temperature: 1.250000 Total energy: -634.732470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132470 (E_RNA) where: Base-Base interactions energy: -343.251 where: short stacking energy: -164.033 Base-Backbone interact. energy: 0.627 local terms energy: -189.508573 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -20.197 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -687.267826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.267826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067826 (E_RNA) where: Base-Base interactions energy: -375.977 where: short stacking energy: -173.917 Base-Backbone interact. energy: -1.188 local terms energy: -203.903005 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -43.435 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -627.912384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.912384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.912384 (E_RNA) where: Base-Base interactions energy: -344.467 where: short stacking energy: -143.198 Base-Backbone interact. energy: 1.922 local terms energy: -177.367435 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -27.959 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1001.198576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.198576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.198576 (E_RNA) where: Base-Base interactions energy: -601.863 where: short stacking energy: -287.590 Base-Backbone interact. energy: -1.773 local terms energy: -289.562270 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -84.057 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -941.713496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.713496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.713496 (E_RNA) where: Base-Base interactions energy: -565.800 where: short stacking energy: -248.182 Base-Backbone interact. energy: -1.212 local terms energy: -266.701882 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -66.660 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: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -934.300984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.300984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.100984 (E_RNA) where: Base-Base interactions energy: -548.580 where: short stacking energy: -252.613 Base-Backbone interact. energy: 0.291 local terms energy: -279.811654 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -68.738 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -914.036556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.036556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.836556 (E_RNA) where: Base-Base interactions energy: -522.250 where: short stacking energy: -239.839 Base-Backbone interact. energy: -0.638 local terms energy: -284.948781 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -799.148879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.148879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.948879 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -199.966 Base-Backbone interact. energy: -1.429 local terms energy: -249.351007 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -56.290 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -762.144685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.144685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.144685 (E_RNA) where: Base-Base interactions energy: -445.241 where: short stacking energy: -189.902 Base-Backbone interact. energy: -2.558 local terms energy: -206.345978 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -42.301 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -746.970047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.970047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.570047 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -202.563 Base-Backbone interact. energy: -1.581 local terms energy: -224.586367 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: -104.400 (S_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: 158 Temperature: 1.250000 Total energy: -631.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915468 (E_RNA) where: Base-Base interactions energy: -326.945 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.735 local terms energy: -196.235662 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -31.172 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: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -675.531545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.531545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531545 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.570 local terms energy: -201.495795 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -618.894655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.894655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.094655 (E_RNA) where: Base-Base interactions energy: -343.570 where: short stacking energy: -152.383 Base-Backbone interact. energy: 0.620 local terms energy: -175.145380 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1004.862695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.862695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.662695 (E_RNA) where: Base-Base interactions energy: -608.189 where: short stacking energy: -289.819 Base-Backbone interact. energy: 0.056 local terms energy: -290.530045 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -80.861 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -930.063397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.063397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.863397 (E_RNA) where: Base-Base interactions energy: -561.770 where: short stacking energy: -229.347 Base-Backbone interact. energy: 0.476 local terms energy: -262.569764 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -66.665 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -907.078692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.078692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.278692 (E_RNA) where: Base-Base interactions energy: -531.127 where: short stacking energy: -243.631 Base-Backbone interact. energy: -0.372 local terms energy: -274.779790 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -71.085 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -915.503405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.503405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.103405 (E_RNA) where: Base-Base interactions energy: -527.084 where: short stacking energy: -245.262 Base-Backbone interact. energy: -2.758 local terms energy: -281.261842 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -77.445 Dist. restrs. and SS energy: -104.400 (S_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: 159 Temperature: 1.100000 Total energy: -787.645127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.645127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.645127 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -193.863 Base-Backbone interact. energy: -0.979 local terms energy: -249.505372 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -49.526 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: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -774.005074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.005074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.005074 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -184.155 Base-Backbone interact. energy: -1.150 local terms energy: -223.586714 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -49.241 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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -736.552409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.552409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.152409 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -195.260 Base-Backbone interact. energy: -0.893 local terms energy: -224.883340 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -52.386 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -688.761391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.761391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561391 (E_RNA) where: Base-Base interactions energy: -389.877 where: short stacking energy: -179.725 Base-Backbone interact. energy: 1.713 local terms energy: -194.397438 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -36.901 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -645.715440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.715440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.915440 (E_RNA) where: Base-Base interactions energy: -345.846 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.917 local terms energy: -198.151515 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -28.916 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -632.666032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.666032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.666032 (E_RNA) where: Base-Base interactions energy: -357.308 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.650 local terms energy: -166.707852 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: -108.000 (S_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: 160 Temperature: 0.900000 Total energy: -1011.583902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.583902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.583902 (E_RNA) where: Base-Base interactions energy: -611.441 where: short stacking energy: -297.671 Base-Backbone interact. energy: -0.651 local terms energy: -291.492467 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -86.811 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -949.549249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.549249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.549249 (E_RNA) where: Base-Base interactions energy: -583.426 where: short stacking energy: -249.996 Base-Backbone interact. energy: -1.536 local terms energy: -256.587013 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: -108.000 (S_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: 160 Temperature: 1.000000 Total energy: -942.188982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.188982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.988982 (E_RNA) where: Base-Base interactions energy: -554.115 where: short stacking energy: -270.582 Base-Backbone interact. energy: -0.970 local terms energy: -280.904660 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -82.524 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -913.943811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.943811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.743811 (E_RNA) where: Base-Base interactions energy: -542.978 where: short stacking energy: -258.461 Base-Backbone interact. energy: -1.960 local terms energy: -262.806606 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -73.155 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -817.963087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.963087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.563087 (E_RNA) where: Base-Base interactions energy: -487.802 where: short stacking energy: -195.489 Base-Backbone interact. energy: -1.164 local terms energy: -224.597565 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -26.065 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -799.803962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.803962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.803962 (E_RNA) where: Base-Base interactions energy: -452.594 where: short stacking energy: -209.769 Base-Backbone interact. energy: -0.974 local terms energy: -238.236007 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -53.605 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -758.917506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.917506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.117506 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -212.258 Base-Backbone interact. energy: -0.976 local terms energy: -223.472466 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -51.412 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: 160 Temperature: 1.250000 Total energy: -664.231949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.231949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.031949 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -159.857 Base-Backbone interact. energy: -1.296 local terms energy: -206.208073 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -34.275 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -639.470182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.470182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.470182 (E_RNA) where: Base-Base interactions energy: -340.152 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.487 local terms energy: -190.831783 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -22.081 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: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -634.016968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.016968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.616968 (E_RNA) where: Base-Base interactions energy: -338.211 where: short stacking energy: -157.807 Base-Backbone interact. energy: 2.495 local terms energy: -193.900901 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -31.644 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1002.023174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.023174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.023174 (E_RNA) where: Base-Base interactions energy: -595.855 where: short stacking energy: -278.596 Base-Backbone interact. energy: 0.680 local terms energy: -298.847468 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -86.084 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -959.210141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.210141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.010141 (E_RNA) where: Base-Base interactions energy: -563.907 where: short stacking energy: -280.716 Base-Backbone interact. energy: -1.245 local terms energy: -287.858434 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -80.280 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -947.946852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.946852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.746852 (E_RNA) where: Base-Base interactions energy: -578.952 where: short stacking energy: -241.103 Base-Backbone interact. energy: 5.008 local terms energy: -267.802044 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -68.237 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -904.564621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.564621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.364621 (E_RNA) where: Base-Base interactions energy: -526.629 where: short stacking energy: -247.271 Base-Backbone interact. energy: -0.576 local terms energy: -271.159412 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -794.051682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.051682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.851682 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -202.408 Base-Backbone interact. energy: 0.661 local terms energy: -247.076653 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -50.584 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -804.637743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.637743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.637743 (E_RNA) where: Base-Base interactions energy: -465.300 where: short stacking energy: -227.888 Base-Backbone interact. energy: 0.895 local terms energy: -232.232718 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -60.476 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -720.341077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.341077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341077 (E_RNA) where: Base-Base interactions energy: -380.049 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.504 local terms energy: -231.788380 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -47.825 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -688.934754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.934754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.734754 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -167.643 Base-Backbone interact. energy: 0.606 local terms energy: -210.931680 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: -106.200 (S_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: 161 Temperature: 1.300000 Total energy: -621.312445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.312445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112445 (E_RNA) where: Base-Base interactions energy: -325.626 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.679 local terms energy: -188.807411 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -13.559 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -645.971841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.971841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.971841 (E_RNA) where: Base-Base interactions energy: -343.072 where: short stacking energy: -159.443 Base-Backbone interact. energy: 0.275 local terms energy: -195.175330 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: -108.000 (S_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: 162 Temperature: 0.900000 Total energy: -1010.894886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.894886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.894886 (E_RNA) where: Base-Base interactions energy: -593.078 where: short stacking energy: -284.576 Base-Backbone interact. energy: -0.847 local terms energy: -308.970078 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -83.685 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: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -942.964971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.964971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.964971 (E_RNA) where: Base-Base interactions energy: -549.759 where: short stacking energy: -263.638 Base-Backbone interact. energy: -1.999 local terms energy: -283.206888 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -83.625 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -938.578131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.578131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.578131 (E_RNA) where: Base-Base interactions energy: -571.481 where: short stacking energy: -249.625 Base-Backbone interact. energy: 0.543 local terms energy: -259.640439 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -64.841 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -917.103131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.103131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.103131 (E_RNA) where: Base-Base interactions energy: -541.118 where: short stacking energy: -251.459 Base-Backbone interact. energy: -1.298 local terms energy: -266.687150 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -72.465 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -773.513690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.513690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.513690 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -183.283 Base-Backbone interact. energy: 0.216 local terms energy: -253.157978 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -46.389 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -782.152905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.152905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.952905 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -194.339 Base-Backbone interact. energy: -0.915 local terms energy: -233.596335 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -48.171 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -722.199687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.199687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.799687 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -184.487 Base-Backbone interact. energy: -1.199 local terms energy: -219.954729 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -44.988 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: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -674.382525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.382525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982525 (E_RNA) where: Base-Base interactions energy: -357.959 where: short stacking energy: -167.772 Base-Backbone interact. energy: 0.197 local terms energy: -212.220094 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: -104.400 (S_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: 162 Temperature: 1.300000 Total energy: -648.399661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.399661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199661 (E_RNA) where: Base-Base interactions energy: -335.232 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.226 local terms energy: -206.741607 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -24.087 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -629.859296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.859296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459296 (E_RNA) where: Base-Base interactions energy: -344.603 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.538 local terms energy: -180.318243 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: -104.400 (S_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: 163 Temperature: 0.900000 Total energy: -1010.665456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.665456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.665456 (E_RNA) where: Base-Base interactions energy: -591.351 where: short stacking energy: -278.962 Base-Backbone interact. energy: -0.283 local terms energy: -311.030733 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -82.058 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -943.926797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.926797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.926797 (E_RNA) where: Base-Base interactions energy: -556.586 where: short stacking energy: -264.367 Base-Backbone interact. energy: -1.411 local terms energy: -277.929896 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -66.441 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -77.099 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -967.156563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.156563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.156563 (E_RNA) where: Base-Base interactions energy: -582.651 where: short stacking energy: -252.198 Base-Backbone interact. energy: -0.732 local terms energy: -275.774211 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -925.401685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.401685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.201685 (E_RNA) where: Base-Base interactions energy: -548.291 where: short stacking energy: -256.796 Base-Backbone interact. energy: -0.152 local terms energy: -270.759361 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: -106.200 (S_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: 163 Temperature: 1.100000 Total energy: -773.705181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.705181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.305181 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -205.367 Base-Backbone interact. energy: -1.608 local terms energy: -256.981452 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -55.868 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: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -796.929827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.929827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.729827 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -208.738 Base-Backbone interact. energy: -1.257 local terms energy: -237.726701 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -711.803243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.803243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803243 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.379 local terms energy: -215.382387 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -44.632 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -680.540811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.540811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940811 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -168.196 Base-Backbone interact. energy: -4.147 local terms energy: -198.102686 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -645.898003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.898003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698003 (E_RNA) where: Base-Base interactions energy: -347.085 where: short stacking energy: -155.016 Base-Backbone interact. energy: -2.311 local terms energy: -190.302041 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -34.801 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: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -631.081486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.081486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.681486 (E_RNA) where: Base-Base interactions energy: -341.289 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.794 local terms energy: -184.599249 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: -104.400 (S_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: 164 Temperature: 0.900000 Total energy: -1008.947463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.947463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.747463 (E_RNA) where: Base-Base interactions energy: -600.024 where: short stacking energy: -285.246 Base-Backbone interact. energy: 1.524 local terms energy: -304.247978 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -85.742 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -954.379420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.379420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.779420 (E_RNA) where: Base-Base interactions energy: -571.035 where: short stacking energy: -253.644 Base-Backbone interact. energy: -0.579 local terms energy: -280.165680 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -935.332696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.332696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.332696 (E_RNA) where: Base-Base interactions energy: -550.131 where: short stacking energy: -257.309 Base-Backbone interact. energy: -1.389 local terms energy: -275.812399 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -75.420 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: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -929.351003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.351003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.351003 (E_RNA) where: Base-Base interactions energy: -559.691 where: short stacking energy: -240.021 Base-Backbone interact. energy: -1.399 local terms energy: -260.260396 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -65.543 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -819.879476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.879476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.279476 (E_RNA) where: Base-Base interactions energy: -475.200 where: short stacking energy: -207.112 Base-Backbone interact. energy: -0.707 local terms energy: -241.372440 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -48.677 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -810.114401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.114401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.914401 (E_RNA) where: Base-Base interactions energy: -462.047 where: short stacking energy: -240.712 Base-Backbone interact. energy: 0.390 local terms energy: -242.257832 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -70.007 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -688.360847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.360847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360847 (E_RNA) where: Base-Base interactions energy: -373.587 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.660 local terms energy: -206.113355 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -34.023 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: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -669.364710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.364710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.364710 (E_RNA) where: Base-Base interactions energy: -366.238 where: short stacking energy: -157.288 Base-Backbone interact. energy: 1.264 local terms energy: -196.391457 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -30.216 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: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -622.063643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.063643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.863643 (E_RNA) where: Base-Base interactions energy: -341.908 where: short stacking energy: -139.296 Base-Backbone interact. energy: -2.094 local terms energy: -171.862247 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -5.403 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -623.072997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.072997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.472997 (E_RNA) where: Base-Base interactions energy: -337.893 where: short stacking energy: -131.530 Base-Backbone interact. energy: 0.353 local terms energy: -182.932909 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -15.595 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1014.552588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.552588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.552588 (E_RNA) where: Base-Base interactions energy: -607.981 where: short stacking energy: -291.192 Base-Backbone interact. energy: -1.349 local terms energy: -297.223059 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -84.343 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -983.894019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.894019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.894019 (E_RNA) where: Base-Base interactions energy: -587.554 where: short stacking energy: -270.126 Base-Backbone interact. energy: 0.497 local terms energy: -288.837020 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -920.071330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.071330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.071330 (E_RNA) where: Base-Base interactions energy: -536.723 where: short stacking energy: -255.128 Base-Backbone interact. energy: -0.297 local terms energy: -275.051630 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -71.221 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -939.090127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.090127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.690127 (E_RNA) where: Base-Base interactions energy: -585.256 where: short stacking energy: -234.933 Base-Backbone interact. energy: 1.637 local terms energy: -251.070915 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -64.462 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -813.297022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.297022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.097022 (E_RNA) where: Base-Base interactions energy: -459.726 where: short stacking energy: -212.441 Base-Backbone interact. energy: -1.125 local terms energy: -246.245984 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: -106.200 (S_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: 165 Temperature: 1.150000 Total energy: -822.957927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.957927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.957927 (E_RNA) where: Base-Base interactions energy: -459.122 where: short stacking energy: -200.198 Base-Backbone interact. energy: -0.326 local terms energy: -255.509880 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: -108.000 (S_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: 165 Temperature: 1.200000 Total energy: -678.333581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.333581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133581 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -147.554 Base-Backbone interact. energy: -1.182 local terms energy: -227.922884 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -36.920 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: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -684.093633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.093633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893633 (E_RNA) where: Base-Base interactions energy: -365.839 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.294 local terms energy: -211.760599 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -34.201 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -645.372015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.372015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972015 (E_RNA) where: Base-Base interactions energy: -335.996 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.674 local terms energy: -204.301554 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -602.323275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923275 (E_RNA) where: Base-Base interactions energy: -332.532 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.502 local terms energy: -164.889379 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -20.733 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1013.594819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.594819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.594819 (E_RNA) where: Base-Base interactions energy: -602.838 where: short stacking energy: -285.563 Base-Backbone interact. energy: -1.113 local terms energy: -301.643732 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -86.962 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: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -978.793620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.793620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.393620 (E_RNA) where: Base-Base interactions energy: -587.908 where: short stacking energy: -265.198 Base-Backbone interact. energy: -0.765 local terms energy: -285.720453 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -78.924 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -951.830476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.830476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.830476 (E_RNA) where: Base-Base interactions energy: -578.130 where: short stacking energy: -239.697 Base-Backbone interact. energy: -1.979 local terms energy: -263.721679 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -917.262873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.262873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.662873 (E_RNA) where: Base-Base interactions energy: -549.047 where: short stacking energy: -264.780 Base-Backbone interact. energy: -0.743 local terms energy: -264.873596 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -75.485 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: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -836.667454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.667454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.467454 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -231.488 Base-Backbone interact. energy: -1.292 local terms energy: -248.312726 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -61.365 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: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -791.711923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.711923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.311923 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -202.297 Base-Backbone interact. energy: -1.697 local terms energy: -245.144724 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -56.065 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -681.933449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.933449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.533449 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -147.459 Base-Backbone interact. energy: 2.493 local terms energy: -199.691738 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -29.210 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -676.447814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.447814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447814 (E_RNA) where: Base-Base interactions energy: -359.537 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.457 local terms energy: -208.453767 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -26.053 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -639.628531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.628531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.428531 (E_RNA) where: Base-Base interactions energy: -345.668 where: short stacking energy: -148.984 Base-Backbone interact. energy: -1.481 local terms energy: -186.279053 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -621.712874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.712874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912874 (E_RNA) where: Base-Base interactions energy: -344.387 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.832 local terms energy: -175.693980 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1022.839565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.839565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.639565 (E_RNA) where: Base-Base interactions energy: -619.781 where: short stacking energy: -290.121 Base-Backbone interact. energy: 0.209 local terms energy: -297.067142 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -88.718 Dist. restrs. and SS energy: -106.200 (S_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: 167 Temperature: 0.950000 Total energy: -980.054553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.054553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.654553 (E_RNA) where: Base-Base interactions energy: -605.195 where: short stacking energy: -259.916 Base-Backbone interact. energy: -1.570 local terms energy: -268.889937 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: -104.400 (S_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: 167 Temperature: 1.000000 Total energy: -938.611621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.611621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.611621 (E_RNA) where: Base-Base interactions energy: -560.448 where: short stacking energy: -259.734 Base-Backbone interact. energy: -1.966 local terms energy: -268.197556 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -78.120 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -906.028271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.028271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.828271 (E_RNA) where: Base-Base interactions energy: -535.518 where: short stacking energy: -233.121 Base-Backbone interact. energy: -0.514 local terms energy: -263.796164 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -67.336 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -814.646830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.646830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.246830 (E_RNA) where: Base-Base interactions energy: -466.326 where: short stacking energy: -207.585 Base-Backbone interact. energy: -0.434 local terms energy: -243.487473 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -61.386 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: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -803.105380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.105380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.105380 (E_RNA) where: Base-Base interactions energy: -453.269 where: short stacking energy: -192.409 Base-Backbone interact. energy: -1.428 local terms energy: -240.408828 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -44.041 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: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -710.875951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.875951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475951 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -178.999 Base-Backbone interact. energy: -1.044 local terms energy: -194.470783 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -686.009866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.009866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.009866 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.703 local terms energy: -201.017275 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -28.761 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -655.853773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.853773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.653773 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.120 local terms energy: -172.359883 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -16.054 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -623.077336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.077336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.877336 (E_RNA) where: Base-Base interactions energy: -341.424 where: short stacking energy: -143.164 Base-Backbone interact. energy: -1.647 local terms energy: -173.806742 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -35.265 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1022.492316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.492316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.492316 (E_RNA) where: Base-Base interactions energy: -609.157 where: short stacking energy: -292.985 Base-Backbone interact. energy: -0.166 local terms energy: -305.169302 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -89.749 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -976.013864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.013864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.613864 (E_RNA) where: Base-Base interactions energy: -599.123 where: short stacking energy: -261.980 Base-Backbone interact. energy: -0.549 local terms energy: -271.941688 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -73.035 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -962.960272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.960272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.960272 (E_RNA) where: Base-Base interactions energy: -575.929 where: short stacking energy: -278.762 Base-Backbone interact. energy: -1.444 local terms energy: -277.587387 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -79.184 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -935.298382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.298382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.298382 (E_RNA) where: Base-Base interactions energy: -544.677 where: short stacking energy: -235.502 Base-Backbone interact. energy: 0.281 local terms energy: -282.902475 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -41.931 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -792.085885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.085885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.885885 (E_RNA) where: Base-Base interactions energy: -477.479 where: short stacking energy: -197.261 Base-Backbone interact. energy: 0.667 local terms energy: -209.073986 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -43.578 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -794.088307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.088307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.488307 (E_RNA) where: Base-Base interactions energy: -448.069 where: short stacking energy: -212.126 Base-Backbone interact. energy: 0.284 local terms energy: -243.702974 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -62.281 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -720.892766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.892766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.492766 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -187.239 Base-Backbone interact. energy: -1.587 local terms energy: -226.894162 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -46.650 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -702.086129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.086129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086129 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -162.631 Base-Backbone interact. energy: -1.097 local terms energy: -208.428899 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -33.944 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -660.964317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.964317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.764317 (E_RNA) where: Base-Base interactions energy: -352.142 where: short stacking energy: -155.009 Base-Backbone interact. energy: 0.143 local terms energy: -202.764712 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -641.345397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.345397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.145397 (E_RNA) where: Base-Base interactions energy: -353.577 where: short stacking energy: -148.328 Base-Backbone interact. energy: -1.680 local terms energy: -188.888173 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.773 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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1014.062188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.062188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.862188 (E_RNA) where: Base-Base interactions energy: -609.857 where: short stacking energy: -294.939 Base-Backbone interact. energy: -1.367 local terms energy: -296.638698 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -42.145 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -975.324195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.324195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.124195 (E_RNA) where: Base-Base interactions energy: -590.464 where: short stacking energy: -259.640 Base-Backbone interact. energy: 0.054 local terms energy: -278.714034 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -68.204 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -958.157373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.157373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.157373 (E_RNA) where: Base-Base interactions energy: -568.282 where: short stacking energy: -260.385 Base-Backbone interact. energy: -2.655 local terms energy: -279.220708 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -76.299 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -957.773971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.773971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.373971 (E_RNA) where: Base-Base interactions energy: -574.565 where: short stacking energy: -273.890 Base-Backbone interact. energy: 0.210 local terms energy: -279.019038 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -85.791 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -807.819292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.819292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.419292 (E_RNA) where: Base-Base interactions energy: -447.906 where: short stacking energy: -200.660 Base-Backbone interact. energy: -2.262 local terms energy: -253.251191 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: -104.400 (S_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: 169 Temperature: 1.150000 Total energy: -745.969504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.969504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.969504 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -200.002 Base-Backbone interact. energy: 3.783 local terms energy: -227.366750 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -719.600282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.600282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.600282 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -200.649 Base-Backbone interact. energy: 0.188 local terms energy: -202.458284 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -37.608 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -684.807967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.807967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407967 (E_RNA) where: Base-Base interactions energy: -354.453 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.438 local terms energy: -225.516461 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: -104.400 (S_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: 169 Temperature: 1.300000 Total energy: -668.768977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.768977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.768977 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -165.391 Base-Backbone interact. energy: -1.196 local terms energy: -191.969781 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -617.549982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.549982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.149982 (E_RNA) where: Base-Base interactions energy: -353.165 where: short stacking energy: -147.330 Base-Backbone interact. energy: 3.047 local terms energy: -163.032463 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -18.974 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1011.427752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.427752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.027752 (E_RNA) where: Base-Base interactions energy: -595.657 where: short stacking energy: -278.156 Base-Backbone interact. energy: -1.371 local terms energy: -309.999563 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -85.555 Dist. restrs. and SS energy: -104.400 (S_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: 170 Temperature: 0.950000 Total energy: -947.945081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.945081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.945081 (E_RNA) where: Base-Base interactions energy: -566.666 where: short stacking energy: -241.687 Base-Backbone interact. energy: -0.934 local terms energy: -272.344557 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -65.551 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -997.169850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.169850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.169850 (E_RNA) where: Base-Base interactions energy: -602.301 where: short stacking energy: -277.693 Base-Backbone interact. energy: -0.799 local terms energy: -286.070686 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -84.214 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -946.261928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.261928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.061928 (E_RNA) where: Base-Base interactions energy: -557.145 where: short stacking energy: -267.907 Base-Backbone interact. energy: 0.465 local terms energy: -283.382472 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -72.416 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -801.439563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.439563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.239563 (E_RNA) where: Base-Base interactions energy: -455.776 where: short stacking energy: -216.842 Base-Backbone interact. energy: -0.697 local terms energy: -238.766045 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -50.684 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -773.988937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.988937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.988937 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -201.250 Base-Backbone interact. energy: -0.279 local terms energy: -234.405532 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.979 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -727.565095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.565095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.365095 (E_RNA) where: Base-Base interactions energy: -385.479 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.927 local terms energy: -234.959408 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -46.041 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -680.186220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.186220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986220 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -156.594 Base-Backbone interact. energy: 3.320 local terms energy: -203.117514 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -36.854 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -640.600007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.600007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800007 (E_RNA) where: Base-Base interactions energy: -352.916 where: short stacking energy: -147.797 Base-Backbone interact. energy: 0.641 local terms energy: -187.524126 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -34.936 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -654.625131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.625131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425131 (E_RNA) where: Base-Base interactions energy: -348.201 where: short stacking energy: -148.255 Base-Backbone interact. energy: -1.306 local terms energy: -198.918081 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: -106.200 (S_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: 171 Temperature: 0.900000 Total energy: -1021.711393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.711393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.711393 (E_RNA) where: Base-Base interactions energy: -601.678 where: short stacking energy: -288.335 Base-Backbone interact. energy: -1.667 local terms energy: -310.366482 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -92.061 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: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1009.943303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.943303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.943303 (E_RNA) where: Base-Base interactions energy: -603.198 where: short stacking energy: -285.388 Base-Backbone interact. energy: -2.872 local terms energy: -295.872418 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -84.625 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: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -950.679561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.679561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.679561 (E_RNA) where: Base-Base interactions energy: -570.465 where: short stacking energy: -239.669 Base-Backbone interact. energy: -1.084 local terms energy: -271.130568 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -64.625 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -915.443455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.443455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.243455 (E_RNA) where: Base-Base interactions energy: -550.238 where: short stacking energy: -255.650 Base-Backbone interact. energy: -0.584 local terms energy: -258.421112 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -66.503 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -777.018760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.018760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.818760 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -192.321 Base-Backbone interact. energy: -2.124 local terms energy: -234.670279 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -47.686 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -754.211594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.211594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.811594 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -192.093 Base-Backbone interact. energy: -0.567 local terms energy: -225.008283 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -762.102211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.102211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.902211 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -192.547 Base-Backbone interact. energy: 1.268 local terms energy: -253.323597 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -746.854826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.854826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.654826 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -180.132 Base-Backbone interact. energy: 0.315 local terms energy: -232.537064 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -52.502 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -646.157850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.157850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.557850 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -161.495 Base-Backbone interact. energy: 0.135 local terms energy: -189.240730 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -647.004776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.004776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.004776 (E_RNA) where: Base-Base interactions energy: -354.793 where: short stacking energy: -156.354 Base-Backbone interact. energy: -2.249 local terms energy: -181.962494 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -35.065 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1039.610613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.610613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.610613 (E_RNA) where: Base-Base interactions energy: -616.219 where: short stacking energy: -283.954 Base-Backbone interact. energy: -0.875 local terms energy: -314.516107 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -92.520 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1003.990951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.990951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.990951 (E_RNA) where: Base-Base interactions energy: -595.117 where: short stacking energy: -276.648 Base-Backbone interact. energy: -1.086 local terms energy: -299.787795 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -84.572 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -954.093348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.093348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.893348 (E_RNA) where: Base-Base interactions energy: -559.493 where: short stacking energy: -267.130 Base-Backbone interact. energy: -1.199 local terms energy: -287.201878 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -85.567 Dist. restrs. and SS energy: -106.200 (S_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: 172 Temperature: 1.050000 Total energy: -919.258277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.258277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.258277 (E_RNA) where: Base-Base interactions energy: -564.018 where: short stacking energy: -230.260 Base-Backbone interact. energy: -1.450 local terms energy: -245.790287 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -59.067 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -797.807614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.807614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.807614 (E_RNA) where: Base-Base interactions energy: -473.151 where: short stacking energy: -193.793 Base-Backbone interact. energy: -0.335 local terms energy: -216.321251 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -43.135 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -735.132136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.132136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.932136 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.951 local terms energy: -221.696862 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -48.849 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -714.093741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.093741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.493741 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -167.432 Base-Backbone interact. energy: -1.754 local terms energy: -206.780351 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -690.924383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.924383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524383 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -177.675 Base-Backbone interact. energy: -0.450 local terms energy: -201.212606 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: -104.400 (S_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: 172 Temperature: 1.300000 Total energy: -641.965258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.965258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.565258 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.278 local terms energy: -187.672304 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -25.067 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -645.089283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.089283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.089283 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.954 local terms energy: -173.066002 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -25.481 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1028.967773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.967773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.967773 (E_RNA) where: Base-Base interactions energy: -614.073 where: short stacking energy: -279.060 Base-Backbone interact. energy: -1.255 local terms energy: -305.639954 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -89.003 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -996.169452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.169452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.169452 (E_RNA) where: Base-Base interactions energy: -592.007 where: short stacking energy: -275.802 Base-Backbone interact. energy: -0.214 local terms energy: -295.948400 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -84.886 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -981.183433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.183433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.183433 (E_RNA) where: Base-Base interactions energy: -601.443 where: short stacking energy: -289.577 Base-Backbone interact. energy: -1.050 local terms energy: -270.690779 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -82.021 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -913.963430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.963430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.763430 (E_RNA) where: Base-Base interactions energy: -553.217 where: short stacking energy: -227.206 Base-Backbone interact. energy: -0.457 local terms energy: -254.088792 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -61.022 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -861.798143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.798143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.798143 (E_RNA) where: Base-Base interactions energy: -532.119 where: short stacking energy: -224.276 Base-Backbone interact. energy: -0.504 local terms energy: -221.174607 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -55.394 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -724.702531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.702531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.302531 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -189.326 Base-Backbone interact. energy: -0.914 local terms energy: -216.495070 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: -104.400 (S_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: 173 Temperature: 1.200000 Total energy: -719.620381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.620381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.020381 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -172.316 Base-Backbone interact. energy: -1.628 local terms energy: -215.644253 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. 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: -750.864054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.864054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.264054 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -196.661 Base-Backbone interact. energy: -0.525 local terms energy: -233.744545 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: -102.600 (S_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: 173 Temperature: 1.300000 Total energy: -662.455687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.455687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055687 (E_RNA) where: Base-Base interactions energy: -362.064 where: short stacking energy: -144.046 Base-Backbone interact. energy: 0.902 local terms energy: -196.892895 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -27.701 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -615.437773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.437773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.437773 (E_RNA) where: Base-Base interactions energy: -333.483 where: short stacking energy: -149.714 Base-Backbone interact. energy: 2.246 local terms energy: -176.201612 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -23.320 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1011.714574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.714574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.714574 (E_RNA) where: Base-Base interactions energy: -597.337 where: short stacking energy: -279.324 Base-Backbone interact. energy: -1.297 local terms energy: -305.080584 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -39.170 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: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1014.046251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.046251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.846251 (E_RNA) where: Base-Base interactions energy: -605.188 where: short stacking energy: -289.892 Base-Backbone interact. energy: -0.995 local terms energy: -301.662667 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -89.110 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -964.271596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.271596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.271596 (E_RNA) where: Base-Base interactions energy: -567.347 where: short stacking energy: -262.038 Base-Backbone interact. energy: 3.157 local terms energy: -292.081124 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -83.455 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -953.883841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.883841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.683841 (E_RNA) where: Base-Base interactions energy: -579.066 where: short stacking energy: -249.441 Base-Backbone interact. energy: -0.460 local terms energy: -268.157949 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -65.478 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -839.559025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.559025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.159025 (E_RNA) where: Base-Base interactions energy: -500.070 where: short stacking energy: -209.515 Base-Backbone interact. energy: 1.309 local terms energy: -236.398461 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -52.096 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -764.398091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.398091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.398091 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -193.995 Base-Backbone interact. energy: -0.309 local terms energy: -238.972176 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -51.902 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: 174 Temperature: 1.200000 Total energy: -740.245076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.245076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.045076 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -181.675 Base-Backbone interact. energy: -0.242 local terms energy: -227.498742 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -54.301 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: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -690.531900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.531900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331900 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -168.093 Base-Backbone interact. energy: 0.458 local terms energy: -218.144338 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -40.836 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -626.332512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.332512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.932512 (E_RNA) where: Base-Base interactions energy: -334.988 where: short stacking energy: -150.424 Base-Backbone interact. energy: 2.305 local terms energy: -189.249546 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -27.400 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -620.229178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.229178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829178 (E_RNA) where: Base-Base interactions energy: -322.737 where: short stacking energy: -130.495 Base-Backbone interact. energy: 3.880 local terms energy: -196.971792 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -23.879 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1021.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.533806 (E_RNA) where: Base-Base interactions energy: -605.493 where: short stacking energy: -292.390 Base-Backbone interact. energy: -1.422 local terms energy: -306.618696 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -91.337 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1017.636209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.636209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.636209 (E_RNA) where: Base-Base interactions energy: -613.077 where: short stacking energy: -282.416 Base-Backbone interact. energy: 0.146 local terms energy: -296.705205 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -89.441 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -957.174574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.174574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.174574 (E_RNA) where: Base-Base interactions energy: -561.770 where: short stacking energy: -264.777 Base-Backbone interact. energy: -0.499 local terms energy: -286.905759 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -78.738 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -945.918028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.918028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.918028 (E_RNA) where: Base-Base interactions energy: -554.365 where: short stacking energy: -231.896 Base-Backbone interact. energy: -1.508 local terms energy: -282.044343 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -59.003 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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -833.871445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.871445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.871445 (E_RNA) where: Base-Base interactions energy: -498.312 where: short stacking energy: -211.346 Base-Backbone interact. energy: -1.438 local terms energy: -226.121602 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -46.703 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -779.087450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.087450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.087450 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -198.429 Base-Backbone interact. energy: -1.168 local terms energy: -243.958440 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -62.422 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: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -759.708621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.708621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.508621 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -196.771 Base-Backbone interact. energy: -0.179 local terms energy: -235.592995 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -49.428 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: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -715.394645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.994645 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -182.703 Base-Backbone interact. energy: 0.192 local terms energy: -209.382897 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -35.588 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -652.536948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.536948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536948 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -157.783 Base-Backbone interact. energy: 4.294 local terms energy: -184.154646 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -34.694 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -632.965384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.965384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965384 (E_RNA) where: Base-Base interactions energy: -349.419 where: short stacking energy: -151.673 Base-Backbone interact. energy: 1.008 local terms energy: -176.553542 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -18.597 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1026.683281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.683281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.683281 (E_RNA) where: Base-Base interactions energy: -621.663 where: short stacking energy: -291.802 Base-Backbone interact. energy: -1.163 local terms energy: -295.857040 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -90.113 Dist. restrs. and SS energy: -108.000 (S_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: 176 Temperature: 0.950000 Total energy: -1012.462833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.462833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.462833 (E_RNA) where: Base-Base interactions energy: -606.722 where: short stacking energy: -292.388 Base-Backbone interact. energy: 1.548 local terms energy: -299.288723 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -88.685 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -954.789458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.789458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.589458 (E_RNA) where: Base-Base interactions energy: -582.391 where: short stacking energy: -243.785 Base-Backbone interact. energy: -0.800 local terms energy: -265.398402 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -924.892450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.892450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.692450 (E_RNA) where: Base-Base interactions energy: -551.496 where: short stacking energy: -251.151 Base-Backbone interact. energy: 4.883 local terms energy: -272.079193 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -69.288 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: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -849.712548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.712548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.312548 (E_RNA) where: Base-Base interactions energy: -526.648 where: short stacking energy: -220.627 Base-Backbone interact. energy: -2.878 local terms energy: -215.787193 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -53.561 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -783.858239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.858239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.858239 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -206.964 Base-Backbone interact. energy: 0.294 local terms energy: -233.565248 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -54.513 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -740.151496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.151496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.951496 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -198.975 Base-Backbone interact. energy: -1.916 local terms energy: -226.384703 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: -106.200 (S_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: 176 Temperature: 1.250000 Total energy: -725.482869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.482869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.482869 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -192.754 Base-Backbone interact. energy: -1.671 local terms energy: -214.080869 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -45.162 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -658.305793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.305793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305793 (E_RNA) where: Base-Base interactions energy: -357.920 where: short stacking energy: -151.595 Base-Backbone interact. energy: -1.448 local terms energy: -190.937217 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -23.249 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -615.456241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.456241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.056241 (E_RNA) where: Base-Base interactions energy: -331.354 where: short stacking energy: -135.833 Base-Backbone interact. energy: -1.705 local terms energy: -177.997917 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: -104.400 (S_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: 177 Temperature: 0.900000 Total energy: -1021.130083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.130083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.130083 (E_RNA) where: Base-Base interactions energy: -608.520 where: short stacking energy: -284.322 Base-Backbone interact. energy: 0.611 local terms energy: -305.221527 where: bonds (distance) C4'-P energy: -62.374 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -87.411 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: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1013.625699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.625699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.225699 (E_RNA) where: Base-Base interactions energy: -598.624 where: short stacking energy: -279.280 Base-Backbone interact. energy: -1.103 local terms energy: -309.498713 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -66.489 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -90.584 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -957.657057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.657057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.657057 (E_RNA) where: Base-Base interactions energy: -582.568 where: short stacking energy: -228.900 Base-Backbone interact. energy: -0.699 local terms energy: -266.389571 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -62.042 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -925.860158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.860158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.660158 (E_RNA) where: Base-Base interactions energy: -551.136 where: short stacking energy: -253.218 Base-Backbone interact. energy: -1.274 local terms energy: -267.250133 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -72.616 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -854.264538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.264538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.264538 (E_RNA) where: Base-Base interactions energy: -507.280 where: short stacking energy: -214.574 Base-Backbone interact. energy: -1.024 local terms energy: -237.960404 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -53.928 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: 177 Temperature: 1.150000 Total energy: -772.165596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.165596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.165596 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -193.509 Base-Backbone interact. energy: -0.452 local terms energy: -233.360763 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -39.222 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -738.009163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.009163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.809163 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -191.512 Base-Backbone interact. energy: -1.344 local terms energy: -224.411280 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -54.645 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -701.301115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.301115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901115 (E_RNA) where: Base-Base interactions energy: -385.383 where: short stacking energy: -165.109 Base-Backbone interact. energy: -2.464 local terms energy: -209.054091 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: -104.400 (S_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: 177 Temperature: 1.300000 Total energy: -646.820437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.820437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420437 (E_RNA) where: Base-Base interactions energy: -341.811 where: short stacking energy: -132.606 Base-Backbone interact. energy: -3.906 local terms energy: -196.702973 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: -104.400 (S_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: 177 Temperature: 1.350000 Total energy: -605.851333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.851333 (E_RNA) where: Base-Base interactions energy: -326.969 where: short stacking energy: -143.961 Base-Backbone interact. energy: -1.408 local terms energy: -169.474900 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: -108.000 (S_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: 178 Temperature: 0.900000 Total energy: -1012.722393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.722393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.122393 (E_RNA) where: Base-Base interactions energy: -620.415 where: short stacking energy: -266.861 Base-Backbone interact. energy: -1.584 local terms energy: -288.123651 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -79.668 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1002.833945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.833945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.833945 (E_RNA) where: Base-Base interactions energy: -615.402 where: short stacking energy: -288.262 Base-Backbone interact. energy: -0.079 local terms energy: -279.353368 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -89.391 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: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -964.154003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.154003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.154003 (E_RNA) where: Base-Base interactions energy: -594.762 where: short stacking energy: -242.214 Base-Backbone interact. energy: 4.831 local terms energy: -266.223474 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -61.871 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -920.027620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.027620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.027620 (E_RNA) where: Base-Base interactions energy: -540.837 where: short stacking energy: -248.942 Base-Backbone interact. energy: 3.242 local terms energy: -274.432564 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -80.805 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -862.873789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.873789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.673789 (E_RNA) where: Base-Base interactions energy: -501.402 where: short stacking energy: -219.157 Base-Backbone interact. energy: -1.736 local terms energy: -253.536090 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -55.861 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -783.550964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.550964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.150964 (E_RNA) where: Base-Base interactions energy: -451.928 where: short stacking energy: -215.954 Base-Backbone interact. energy: -1.369 local terms energy: -225.853835 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -787.247294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.247294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.847294 (E_RNA) where: Base-Base interactions energy: -463.853 where: short stacking energy: -219.415 Base-Backbone interact. energy: 2.907 local terms energy: -221.902058 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: -104.400 (S_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: 178 Temperature: 1.250000 Total energy: -738.217701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.217701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.217701 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -188.169 Base-Backbone interact. energy: 0.787 local terms energy: -227.259760 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -43.166 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -646.565491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.565491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.165491 (E_RNA) where: Base-Base interactions energy: -346.531 where: short stacking energy: -150.867 Base-Backbone interact. energy: -4.377 local terms energy: -191.257104 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -607.789553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.789553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389553 (E_RNA) where: Base-Base interactions energy: -324.333 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.781 local terms energy: -178.276152 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -24.758 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1004.297917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.297917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.297917 (E_RNA) where: Base-Base interactions energy: -605.707 where: short stacking energy: -278.861 Base-Backbone interact. energy: -0.922 local terms energy: -289.668702 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -79.986 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -997.196615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.196615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.196615 (E_RNA) where: Base-Base interactions energy: -593.353 where: short stacking energy: -285.329 Base-Backbone interact. energy: -0.706 local terms energy: -295.137485 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -88.600 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -960.318336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.318336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.318336 (E_RNA) where: Base-Base interactions energy: -578.814 where: short stacking energy: -242.159 Base-Backbone interact. energy: -2.209 local terms energy: -271.295484 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -64.750 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -951.695704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.695704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.695704 (E_RNA) where: Base-Base interactions energy: -559.363 where: short stacking energy: -260.921 Base-Backbone interact. energy: -0.867 local terms energy: -283.465745 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -83.659 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -851.483177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.483177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.283177 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -203.223 Base-Backbone interact. energy: -1.552 local terms energy: -247.122791 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -54.928 Dist. restrs. and SS energy: -106.200 (S_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: 179 Temperature: 1.150000 Total energy: -824.509977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.509977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.509977 (E_RNA) where: Base-Base interactions energy: -470.010 where: short stacking energy: -205.890 Base-Backbone interact. energy: -0.507 local terms energy: -245.992881 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -65.074 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: 179 Temperature: 1.200000 Total energy: -758.918528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.918528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.318528 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -197.530 Base-Backbone interact. energy: -0.052 local terms energy: -222.971580 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: -102.600 (S_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: 179 Temperature: 1.250000 Total energy: -673.480929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.480929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.280929 (E_RNA) where: Base-Base interactions energy: -359.569 where: short stacking energy: -163.046 Base-Backbone interact. energy: 0.279 local terms energy: -207.990984 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -43.591 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -695.212651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.212651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212651 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.372 local terms energy: -194.105093 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -41.125 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -634.388075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.388075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.988075 (E_RNA) where: Base-Base interactions energy: -330.892 where: short stacking energy: -149.807 Base-Backbone interact. energy: 1.794 local terms energy: -200.890239 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: -104.400 (S_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: 180 Temperature: 0.900000 Total energy: -1017.592708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.592708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.392708 (E_RNA) where: Base-Base interactions energy: -613.619 where: short stacking energy: -284.609 Base-Backbone interact. energy: -0.576 local terms energy: -297.197089 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -86.835 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1003.504075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.504075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.304075 (E_RNA) where: Base-Base interactions energy: -603.225 where: short stacking energy: -281.315 Base-Backbone interact. energy: -0.492 local terms energy: -293.587254 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -86.458 Dist. restrs. and SS energy: -106.200 (S_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: 180 Temperature: 1.000000 Total energy: -961.172888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.172888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.172888 (E_RNA) where: Base-Base interactions energy: -586.576 where: short stacking energy: -236.266 Base-Backbone interact. energy: -1.139 local terms energy: -265.458113 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -938.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.995036 (E_RNA) where: Base-Base interactions energy: -565.926 where: short stacking energy: -263.873 Base-Backbone interact. energy: -1.382 local terms energy: -264.687172 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -81.761 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -862.751586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.751586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.351586 (E_RNA) where: Base-Base interactions energy: -512.777 where: short stacking energy: -221.755 Base-Backbone interact. energy: 0.659 local terms energy: -246.233938 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -52.670 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -792.948951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.948951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.748951 (E_RNA) where: Base-Base interactions energy: -451.893 where: short stacking energy: -205.198 Base-Backbone interact. energy: -0.610 local terms energy: -234.246367 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -52.994 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: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -740.815660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.815660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.815660 (E_RNA) where: Base-Base interactions energy: -404.397 where: short stacking energy: -172.866 Base-Backbone interact. energy: 1.244 local terms energy: -229.663254 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: -108.000 (S_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: 180 Temperature: 1.250000 Total energy: -700.807915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.807915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.807915 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -164.807 Base-Backbone interact. energy: 0.299 local terms energy: -218.506190 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: -108.000 (S_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: 180 Temperature: 1.300000 Total energy: -686.134471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.134471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934471 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -166.649 Base-Backbone interact. energy: 0.055 local terms energy: -200.207579 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -35.405 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -634.371108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.371108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.371108 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.357 local terms energy: -181.244160 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -20.960 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1019.079065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.079065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.079065 (E_RNA) where: Base-Base interactions energy: -622.309 where: short stacking energy: -295.742 Base-Backbone interact. energy: 0.161 local terms energy: -288.931004 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -998.685560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.685560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.685560 (E_RNA) where: Base-Base interactions energy: -597.975 where: short stacking energy: -282.817 Base-Backbone interact. energy: -0.777 local terms energy: -291.933440 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -85.354 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -972.899653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.899653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.699653 (E_RNA) where: Base-Base interactions energy: -613.061 where: short stacking energy: -250.091 Base-Backbone interact. energy: 0.071 local terms energy: -253.709662 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -69.126 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -926.622221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.622221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.622221 (E_RNA) where: Base-Base interactions energy: -546.254 where: short stacking energy: -257.499 Base-Backbone interact. energy: 1.223 local terms energy: -273.590399 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -79.962 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: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -870.417823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.417823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.217823 (E_RNA) where: Base-Base interactions energy: -514.435 where: short stacking energy: -240.586 Base-Backbone interact. energy: -0.800 local terms energy: -248.983470 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -66.227 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: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -790.668316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.668316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.468316 (E_RNA) where: Base-Base interactions energy: -452.689 where: short stacking energy: -214.261 Base-Backbone interact. energy: -0.785 local terms energy: -230.994714 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -47.285 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -724.176912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.176912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.176912 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -176.811 Base-Backbone interact. energy: -0.860 local terms energy: -214.675660 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -33.689 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -704.881490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.881490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681490 (E_RNA) where: Base-Base interactions energy: -382.916 where: short stacking energy: -169.061 Base-Backbone interact. energy: 2.124 local terms energy: -217.889178 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -45.965 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: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -685.443918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.443918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443918 (E_RNA) where: Base-Base interactions energy: -360.103 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.083 local terms energy: -217.257423 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -44.103 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -655.798717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.798717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598717 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.759 local terms energy: -197.404313 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -31.177 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: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1043.488913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.488913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.488913 (E_RNA) where: Base-Base interactions energy: -611.788 where: short stacking energy: -291.548 Base-Backbone interact. energy: -0.780 local terms energy: -322.920765 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -94.480 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1001.185834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.185834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.785834 (E_RNA) where: Base-Base interactions energy: -606.551 where: short stacking energy: -278.828 Base-Backbone interact. energy: -1.508 local terms energy: -288.726110 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -84.106 Dist. restrs. and SS energy: -104.400 (S_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: 182 Temperature: 1.000000 Total energy: -957.722057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.722057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.522057 (E_RNA) where: Base-Base interactions energy: -583.265 where: short stacking energy: -239.505 Base-Backbone interact. energy: -1.469 local terms energy: -266.788510 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -66.254 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -900.548811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.548811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.348811 (E_RNA) where: Base-Base interactions energy: -537.006 where: short stacking energy: -244.415 Base-Backbone interact. energy: -0.489 local terms energy: -256.854678 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: -106.200 (S_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: 182 Temperature: 1.100000 Total energy: -861.216380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.216380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.816380 (E_RNA) where: Base-Base interactions energy: -520.287 where: short stacking energy: -228.323 Base-Backbone interact. energy: -1.054 local terms energy: -235.475597 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -786.940697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.940697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.740697 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -200.790 Base-Backbone interact. energy: -0.445 local terms energy: -245.139944 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -56.638 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -737.969900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.969900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.969900 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -177.845 Base-Backbone interact. energy: -0.161 local terms energy: -206.451937 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -35.110 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: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -691.275884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.275884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075884 (E_RNA) where: Base-Base interactions energy: -380.462 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.877 local terms energy: -203.737136 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: -106.200 (S_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: 182 Temperature: 1.300000 Total energy: -666.436012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.436012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836012 (E_RNA) where: Base-Base interactions energy: -359.754 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.554 local terms energy: -203.527233 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -26.200 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -686.890188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890188 (E_RNA) where: Base-Base interactions energy: -374.403 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.505 local terms energy: -203.981967 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: -108.000 (S_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: 183 Temperature: 0.900000 Total energy: -1029.876671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.876671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.676671 (E_RNA) where: Base-Base interactions energy: -624.611 where: short stacking energy: -300.899 Base-Backbone interact. energy: 0.644 local terms energy: -299.709243 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -92.737 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -991.260444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.260444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.060444 (E_RNA) where: Base-Base interactions energy: -595.135 where: short stacking energy: -285.368 Base-Backbone interact. energy: -0.941 local terms energy: -288.984682 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -86.702 Dist. restrs. and SS energy: -106.200 (S_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: 183 Temperature: 1.000000 Total energy: -951.623194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.623194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.623194 (E_RNA) where: Base-Base interactions energy: -580.018 where: short stacking energy: -236.273 Base-Backbone interact. energy: -1.485 local terms energy: -262.120536 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -62.164 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -914.128818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.128818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.928818 (E_RNA) where: Base-Base interactions energy: -548.749 where: short stacking energy: -255.627 Base-Backbone interact. energy: -0.285 local terms energy: -258.894541 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -71.611 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -875.675802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.675802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.475802 (E_RNA) where: Base-Base interactions energy: -523.218 where: short stacking energy: -222.061 Base-Backbone interact. energy: -2.177 local terms energy: -244.081377 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -53.859 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: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -750.921261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.921261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.921261 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -172.474 Base-Backbone interact. energy: 3.152 local terms energy: -223.622369 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -37.309 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -759.485294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.485294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.485294 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -187.474 Base-Backbone interact. energy: 1.498 local terms energy: -230.811325 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -43.541 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -695.663185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.663185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463185 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -175.341 Base-Backbone interact. energy: 5.826 local terms energy: -203.039989 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -40.238 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -651.317766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.317766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717766 (E_RNA) where: Base-Base interactions energy: -339.405 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.329 local terms energy: -208.983714 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -668.453628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.453628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253628 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.406 local terms energy: -186.852921 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -41.081 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: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1027.423349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.423349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.423349 (E_RNA) where: Base-Base interactions energy: -610.453 where: short stacking energy: -293.364 Base-Backbone interact. energy: -0.798 local terms energy: -308.172082 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -94.481 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: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1003.690202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.690202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.490202 (E_RNA) where: Base-Base interactions energy: -592.545 where: short stacking energy: -276.031 Base-Backbone interact. energy: -1.195 local terms energy: -303.750285 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: -106.200 (S_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: 184 Temperature: 1.000000 Total energy: -967.177097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.177097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.177097 (E_RNA) where: Base-Base interactions energy: -589.227 where: short stacking energy: -235.744 Base-Backbone interact. energy: -0.829 local terms energy: -269.121252 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -63.659 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -902.617308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.617308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.617308 (E_RNA) where: Base-Base interactions energy: -535.505 where: short stacking energy: -235.203 Base-Backbone interact. energy: -0.342 local terms energy: -258.770428 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -68.152 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -906.048127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.048127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.848127 (E_RNA) where: Base-Base interactions energy: -539.042 where: short stacking energy: -233.564 Base-Backbone interact. energy: -0.929 local terms energy: -259.877367 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: -106.200 (S_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: 184 Temperature: 1.150000 Total energy: -725.753057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.753057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.753057 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -165.928 Base-Backbone interact. energy: -1.105 local terms energy: -214.967563 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -37.333 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: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -746.824917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.824917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.224917 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -170.677 Base-Backbone interact. energy: -3.295 local terms energy: -237.972120 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -45.086 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -715.211398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.211398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011398 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -168.163 Base-Backbone interact. energy: -2.382 local terms energy: -219.482872 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -696.002693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.002693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402693 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -172.173 Base-Backbone interact. energy: 0.580 local terms energy: -218.335465 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -656.839233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.839233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.839233 (E_RNA) where: Base-Base interactions energy: -374.234 where: short stacking energy: -170.261 Base-Backbone interact. energy: -1.190 local terms energy: -173.414396 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -19.871 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1004.690765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.690765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.690765 (E_RNA) where: Base-Base interactions energy: -593.244 where: short stacking energy: -284.558 Base-Backbone interact. energy: 0.479 local terms energy: -303.926011 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -88.840 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -981.585189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.585189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.585189 (E_RNA) where: Base-Base interactions energy: -595.907 where: short stacking energy: -276.079 Base-Backbone interact. energy: -0.239 local terms energy: -277.439749 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -952.803635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.803635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.403635 (E_RNA) where: Base-Base interactions energy: -588.396 where: short stacking energy: -253.281 Base-Backbone interact. energy: -1.390 local terms energy: -258.617686 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -911.008058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.008058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.008058 (E_RNA) where: Base-Base interactions energy: -528.907 where: short stacking energy: -249.654 Base-Backbone interact. energy: -0.955 local terms energy: -273.145689 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -66.959 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -899.859197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.859197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.459197 (E_RNA) where: Base-Base interactions energy: -532.923 where: short stacking energy: -232.033 Base-Backbone interact. energy: -1.429 local terms energy: -261.106516 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -67.875 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -754.632555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.632555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.432555 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -183.664 Base-Backbone interact. energy: 0.918 local terms energy: -232.458976 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -50.687 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -767.257192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.257192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.057192 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -183.488 Base-Backbone interact. energy: 1.199 local terms energy: -231.073275 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -43.039 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -681.320035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.320035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320035 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -164.674 Base-Backbone interact. energy: 0.183 local terms energy: -203.953699 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -40.260 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -676.393519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.393519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.193519 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -157.287 Base-Backbone interact. energy: 0.851 local terms energy: -198.249379 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -673.584376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.584376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184376 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -183.354 Base-Backbone interact. energy: 1.144 local terms energy: -184.098512 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -41.858 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: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1013.753339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.753339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.753339 (E_RNA) where: Base-Base interactions energy: -597.462 where: short stacking energy: -275.831 Base-Backbone interact. energy: -1.437 local terms energy: -306.854151 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -86.742 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: 186 Temperature: 0.950000 Total energy: -982.317057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.317057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.117057 (E_RNA) where: Base-Base interactions energy: -582.951 where: short stacking energy: -275.009 Base-Backbone interact. energy: -1.436 local terms energy: -291.730556 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -84.747 Dist. restrs. and SS energy: -106.200 (S_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: 186 Temperature: 1.000000 Total energy: -967.712978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.712978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.712978 (E_RNA) where: Base-Base interactions energy: -592.846 where: short stacking energy: -234.264 Base-Backbone interact. energy: 0.438 local terms energy: -267.304941 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -65.943 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -893.857536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.857536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.657536 (E_RNA) where: Base-Base interactions energy: -537.370 where: short stacking energy: -243.209 Base-Backbone interact. energy: -0.577 local terms energy: -249.711144 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -69.416 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -914.411946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.411946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.211946 (E_RNA) where: Base-Base interactions energy: -547.588 where: short stacking energy: -232.557 Base-Backbone interact. energy: -0.546 local terms energy: -260.078195 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -61.964 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -771.799419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.799419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.599419 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -207.280 Base-Backbone interact. energy: -1.411 local terms energy: -225.121446 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.482 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -774.129048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.129048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.129048 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -209.188 Base-Backbone interact. energy: -0.842 local terms energy: -235.426322 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -47.678 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -686.379526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.379526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179526 (E_RNA) where: Base-Base interactions energy: -376.342 where: short stacking energy: -175.004 Base-Backbone interact. energy: 0.572 local terms energy: -204.409972 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -42.523 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: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -710.326600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.326600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.126600 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -184.187 Base-Backbone interact. energy: 3.330 local terms energy: -205.493877 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -44.553 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -651.942379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.942379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.542379 (E_RNA) where: Base-Base interactions energy: -373.007 where: short stacking energy: -163.851 Base-Backbone interact. energy: 0.471 local terms energy: -175.005953 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -33.901 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1028.704841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.704841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.704841 (E_RNA) where: Base-Base interactions energy: -615.313 where: short stacking energy: -284.920 Base-Backbone interact. energy: -1.281 local terms energy: -304.110911 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -68.383 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -85.072 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -991.474489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.474489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.274489 (E_RNA) where: Base-Base interactions energy: -587.126 where: short stacking energy: -260.993 Base-Backbone interact. energy: -2.821 local terms energy: -295.328081 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -85.427 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -955.268920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.268920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.268920 (E_RNA) where: Base-Base interactions energy: -591.653 where: short stacking energy: -219.964 Base-Backbone interact. energy: 0.981 local terms energy: -256.596546 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -59.593 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -935.414437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.414437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.414437 (E_RNA) where: Base-Base interactions energy: -551.680 where: short stacking energy: -243.991 Base-Backbone interact. energy: -0.395 local terms energy: -275.339315 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -72.799 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -874.923766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.923766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.723766 (E_RNA) where: Base-Base interactions energy: -510.494 where: short stacking energy: -234.172 Base-Backbone interact. energy: 1.455 local terms energy: -259.684681 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -68.279 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -775.841187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.841187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.841187 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -178.034 Base-Backbone interact. energy: -1.845 local terms energy: -227.620199 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -47.398 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -742.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.652621 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -184.394 Base-Backbone interact. energy: -0.931 local terms energy: -232.272533 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -38.934 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -683.591478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.591478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591478 (E_RNA) where: Base-Base interactions energy: -363.027 where: short stacking energy: -173.313 Base-Backbone interact. energy: 3.641 local terms energy: -216.204793 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -45.391 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: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -643.667959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.667959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.267959 (E_RNA) where: Base-Base interactions energy: -336.134 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.607 local terms energy: -202.527387 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -652.914928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.914928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914928 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.402 local terms energy: -172.099296 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: -108.000 (S_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: 188 Temperature: 0.900000 Total energy: -1028.326584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.326584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.326584 (E_RNA) where: Base-Base interactions energy: -601.345 where: short stacking energy: -285.602 Base-Backbone interact. energy: -1.728 local terms energy: -317.253974 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -90.121 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: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1011.555576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.555576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.555576 (E_RNA) where: Base-Base interactions energy: -601.628 where: short stacking energy: -279.121 Base-Backbone interact. energy: -1.835 local terms energy: -300.092921 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -89.751 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: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -952.273692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.273692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.273692 (E_RNA) where: Base-Base interactions energy: -590.879 where: short stacking energy: -230.869 Base-Backbone interact. energy: -2.269 local terms energy: -251.125552 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -62.156 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -934.233730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.233730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.033730 (E_RNA) where: Base-Base interactions energy: -560.932 where: short stacking energy: -252.522 Base-Backbone interact. energy: -0.333 local terms energy: -266.769154 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: -106.200 (S_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: 188 Temperature: 1.100000 Total energy: -814.911591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.911591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.711591 (E_RNA) where: Base-Base interactions energy: -460.817 where: short stacking energy: -213.314 Base-Backbone interact. energy: -0.430 local terms energy: -247.465375 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -51.664 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -809.295445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.295445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.095445 (E_RNA) where: Base-Base interactions energy: -466.385 where: short stacking energy: -208.727 Base-Backbone interact. energy: -1.068 local terms energy: -235.642706 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -53.538 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -714.433970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.433970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.233970 (E_RNA) where: Base-Base interactions energy: -393.830 where: short stacking energy: -179.473 Base-Backbone interact. energy: 2.819 local terms energy: -217.222455 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -697.882088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.882088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482088 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -158.070 Base-Backbone interact. energy: 4.405 local terms energy: -203.972528 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -36.642 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -663.815231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.815231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815231 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -154.117 Base-Backbone interact. energy: -1.359 local terms energy: -196.325229 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -642.400505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.400505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000505 (E_RNA) where: Base-Base interactions energy: -336.841 where: short stacking energy: -146.988 Base-Backbone interact. energy: 0.788 local terms energy: -201.947435 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: -104.400 (S_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: 189 Temperature: 0.900000 Total energy: -1022.902394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.902394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.902394 (E_RNA) where: Base-Base interactions energy: -618.183 where: short stacking energy: -289.983 Base-Backbone interact. energy: 0.472 local terms energy: -297.191672 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -92.297 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: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -990.556022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.556022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.556022 (E_RNA) where: Base-Base interactions energy: -603.989 where: short stacking energy: -254.179 Base-Backbone interact. energy: 0.737 local terms energy: -279.304487 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -65.060 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: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -968.284148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.284148 (E_RNA) where: Base-Base interactions energy: -575.642 where: short stacking energy: -277.791 Base-Backbone interact. energy: -0.190 local terms energy: -284.452605 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -85.335 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: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -910.044838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.044838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.044838 (E_RNA) where: Base-Base interactions energy: -541.860 where: short stacking energy: -246.876 Base-Backbone interact. energy: -2.173 local terms energy: -258.012331 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -814.765554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.765554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.765555 (E_RNA) where: Base-Base interactions energy: -452.944 where: short stacking energy: -205.676 Base-Backbone interact. energy: -0.823 local terms energy: -252.997875 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -64.849 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -50.195 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: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -782.682156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.682156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.682156 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -192.363 Base-Backbone interact. energy: -0.981 local terms energy: -247.228373 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -51.513 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -764.410168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.410168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.010168 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.103 local terms energy: -248.883155 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -56.863 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -701.664032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.664032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264032 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -164.285 Base-Backbone interact. energy: -1.069 local terms energy: -222.723765 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -35.636 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -659.266015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.266015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266015 (E_RNA) where: Base-Base interactions energy: -353.197 where: short stacking energy: -157.330 Base-Backbone interact. energy: 5.186 local terms energy: -203.255009 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -37.942 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -664.097714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.097714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897714 (E_RNA) where: Base-Base interactions energy: -351.690 where: short stacking energy: -157.163 Base-Backbone interact. energy: -1.601 local terms energy: -204.607239 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -37.061 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1015.874931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.874931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.474931 (E_RNA) where: Base-Base interactions energy: -607.268 where: short stacking energy: -289.098 Base-Backbone interact. energy: -1.073 local terms energy: -303.134207 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -87.231 Dist. restrs. and SS energy: -104.400 (S_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: 190 Temperature: 0.950000 Total energy: -978.831821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.831821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.831821 (E_RNA) where: Base-Base interactions energy: -587.583 where: short stacking energy: -229.765 Base-Backbone interact. energy: -2.481 local terms energy: -280.768406 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -68.867 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -987.365928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.365928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.965928 (E_RNA) where: Base-Base interactions energy: -580.632 where: short stacking energy: -274.992 Base-Backbone interact. energy: -0.763 local terms energy: -301.570664 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -89.203 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -944.046350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.046350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.846350 (E_RNA) where: Base-Base interactions energy: -579.090 where: short stacking energy: -266.671 Base-Backbone interact. energy: -1.081 local terms energy: -257.675922 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -71.888 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -812.597519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.597519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.197519 (E_RNA) where: Base-Base interactions energy: -468.328 where: short stacking energy: -211.215 Base-Backbone interact. energy: -1.110 local terms energy: -238.759255 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -53.241 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -789.708920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.708920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.708920 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -204.806 Base-Backbone interact. energy: 0.589 local terms energy: -240.245358 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -53.424 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -753.329037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.329037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.329037 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -192.764 Base-Backbone interact. energy: -1.192 local terms energy: -231.141455 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -51.944 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -703.586794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.586794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586794 (E_RNA) where: Base-Base interactions energy: -385.187 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.174 local terms energy: -210.226331 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -36.147 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -654.468947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.468947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468947 (E_RNA) where: Base-Base interactions energy: -352.777 where: short stacking energy: -159.868 Base-Backbone interact. energy: -2.891 local terms energy: -190.800759 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -41.719 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -640.941276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.941276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.741276 (E_RNA) where: Base-Base interactions energy: -335.594 where: short stacking energy: -121.403 Base-Backbone interact. energy: 0.715 local terms energy: -199.862445 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -32.872 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1022.771476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.771476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.771476 (E_RNA) where: Base-Base interactions energy: -611.533 where: short stacking energy: -284.755 Base-Backbone interact. energy: -2.360 local terms energy: -300.878865 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -86.778 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: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -995.973546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.973546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.773546 (E_RNA) where: Base-Base interactions energy: -588.323 where: short stacking energy: -286.426 Base-Backbone interact. energy: -0.376 local terms energy: -301.074378 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -84.480 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -962.557536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.557536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.357536 (E_RNA) where: Base-Base interactions energy: -607.170 where: short stacking energy: -242.836 Base-Backbone interact. energy: 1.238 local terms energy: -250.425573 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -70.615 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -938.286791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.286791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.086791 (E_RNA) where: Base-Base interactions energy: -560.047 where: short stacking energy: -245.643 Base-Backbone interact. energy: -2.100 local terms energy: -269.940197 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -65.809 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: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -896.047048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.047048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.847048 (E_RNA) where: Base-Base interactions energy: -523.070 where: short stacking energy: -242.357 Base-Backbone interact. energy: -0.952 local terms energy: -265.824363 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -75.267 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -778.658991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.658991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.658991 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -209.025 Base-Backbone interact. energy: -0.527 local terms energy: -226.658749 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -54.200 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -745.673958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.673958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.273958 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -199.027 Base-Backbone interact. energy: 1.975 local terms energy: -234.634557 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -55.573 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -672.513649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.513649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.513649 (E_RNA) where: Base-Base interactions energy: -373.497 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.385 local terms energy: -190.631341 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -35.589 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -669.879767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.879767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679767 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -156.383 Base-Backbone interact. energy: -1.924 local terms energy: -201.605540 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -33.932 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -657.311765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.311765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.111765 (E_RNA) where: Base-Base interactions energy: -362.415 where: short stacking energy: -160.013 Base-Backbone interact. energy: -1.422 local terms energy: -187.274628 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -28.437 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1029.284837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.284837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.084837 (E_RNA) where: Base-Base interactions energy: -623.471 where: short stacking energy: -304.158 Base-Backbone interact. energy: -1.308 local terms energy: -298.306126 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -92.350 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1005.225518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.025518 (E_RNA) where: Base-Base interactions energy: -597.329 where: short stacking energy: -282.547 Base-Backbone interact. energy: 0.324 local terms energy: -302.021166 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -87.144 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -963.728359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.728359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.928359 (E_RNA) where: Base-Base interactions energy: -588.701 where: short stacking energy: -238.117 Base-Backbone interact. energy: 2.293 local terms energy: -276.519705 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -69.081 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -930.210143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.210143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.210143 (E_RNA) where: Base-Base interactions energy: -560.722 where: short stacking energy: -250.347 Base-Backbone interact. energy: -1.278 local terms energy: -260.209678 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -70.750 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -914.541448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.541448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.341448 (E_RNA) where: Base-Base interactions energy: -533.112 where: short stacking energy: -247.396 Base-Backbone interact. energy: -1.042 local terms energy: -274.187055 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -66.859 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -758.961493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.961493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.561493 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -175.580 Base-Backbone interact. energy: -0.123 local terms energy: -234.802457 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -46.951 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -746.497926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.497926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.297926 (E_RNA) where: Base-Base interactions energy: -409.254 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.411 local terms energy: -230.633237 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -51.572 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -697.546063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.546063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546063 (E_RNA) where: Base-Base interactions energy: -380.660 where: short stacking energy: -177.364 Base-Backbone interact. energy: -0.483 local terms energy: -208.403057 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -37.395 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -648.521091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.521091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521091 (E_RNA) where: Base-Base interactions energy: -342.035 where: short stacking energy: -134.431 Base-Backbone interact. energy: -1.237 local terms energy: -197.249395 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -26.367 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -629.144922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.144922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.744922 (E_RNA) where: Base-Base interactions energy: -345.827 where: short stacking energy: -149.499 Base-Backbone interact. energy: -1.400 local terms energy: -177.518185 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: -104.400 (S_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: 193 Temperature: 0.900000 Total energy: -1021.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.271777 (E_RNA) where: Base-Base interactions energy: -603.255 where: short stacking energy: -283.482 Base-Backbone interact. energy: -0.028 local terms energy: -309.989100 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -90.546 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -988.640886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.640886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.440886 (E_RNA) where: Base-Base interactions energy: -569.794 where: short stacking energy: -264.562 Base-Backbone interact. energy: -2.330 local terms energy: -310.316723 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -84.603 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -935.024799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.024799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.024799 (E_RNA) where: Base-Base interactions energy: -557.890 where: short stacking energy: -227.010 Base-Backbone interact. energy: -1.275 local terms energy: -267.859714 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -69.104 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -913.772896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.772896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.772896 (E_RNA) where: Base-Base interactions energy: -552.106 where: short stacking energy: -240.624 Base-Backbone interact. energy: 3.448 local terms energy: -257.114726 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -62.796 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -884.965633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.965633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.965633 (E_RNA) where: Base-Base interactions energy: -522.907 where: short stacking energy: -230.082 Base-Backbone interact. energy: -0.279 local terms energy: -253.779932 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -64.943 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -759.773753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.773753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.773753 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -188.484 Base-Backbone interact. energy: -1.914 local terms energy: -221.284421 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.496 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: 193 Temperature: 1.200000 Total energy: -746.976857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.976857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.776857 (E_RNA) where: Base-Base interactions energy: -409.101 where: short stacking energy: -180.654 Base-Backbone interact. energy: -1.647 local terms energy: -230.029526 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -46.473 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -694.767423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.767423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367423 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.244 local terms energy: -208.646830 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: -104.400 (S_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: 193 Temperature: 1.300000 Total energy: -655.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.308219 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.356 local terms energy: -193.806794 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -27.898 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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -659.201243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.201243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001243 (E_RNA) where: Base-Base interactions energy: -349.777 where: short stacking energy: -160.834 Base-Backbone interact. energy: -2.013 local terms energy: -201.211030 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: -106.200 (S_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: 194 Temperature: 0.900000 Total energy: -1027.440464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.440464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.440464 (E_RNA) where: Base-Base interactions energy: -609.722 where: short stacking energy: -283.448 Base-Backbone interact. energy: -0.977 local terms energy: -308.742065 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -88.737 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1017.508329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.508329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.108329 (E_RNA) where: Base-Base interactions energy: -598.990 where: short stacking energy: -284.117 Base-Backbone interact. energy: -1.361 local terms energy: -312.757295 where: bonds (distance) C4'-P energy: -64.543 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -83.885 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -952.790135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.790135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.790135 (E_RNA) where: Base-Base interactions energy: -585.911 where: short stacking energy: -240.661 Base-Backbone interact. energy: -1.312 local terms energy: -257.567476 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -62.243 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -916.699897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.699897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.499897 (E_RNA) where: Base-Base interactions energy: -545.661 where: short stacking energy: -235.037 Base-Backbone interact. energy: -0.992 local terms energy: -263.846400 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -69.018 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -870.923588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.923588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.923588 (E_RNA) where: Base-Base interactions energy: -515.477 where: short stacking energy: -240.357 Base-Backbone interact. energy: -0.763 local terms energy: -246.682906 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -782.731524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.731524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.531524 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -197.899 Base-Backbone interact. energy: -1.091 local terms energy: -249.084121 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -50.851 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -689.415269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.415269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215269 (E_RNA) where: Base-Base interactions energy: -374.616 where: short stacking energy: -173.127 Base-Backbone interact. energy: 0.535 local terms energy: -209.133830 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -45.166 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -683.636638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.636638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436638 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.381 local terms energy: -203.264174 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: -106.200 (S_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: 194 Temperature: 1.300000 Total energy: -653.844647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.844647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.644647 (E_RNA) where: Base-Base interactions energy: -358.808 where: short stacking energy: -158.889 Base-Backbone interact. energy: 1.735 local terms energy: -190.571663 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: -106.200 (S_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: 194 Temperature: 1.350000 Total energy: -646.997213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.997213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797213 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -148.756 Base-Backbone interact. energy: -1.102 local terms energy: -177.790740 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -30.176 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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1018.831171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.831171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.831171 (E_RNA) where: Base-Base interactions energy: -607.628 where: short stacking energy: -285.364 Base-Backbone interact. energy: 0.477 local terms energy: -303.680169 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -63.718 flat angles C4'-P-C4' energy: -64.326 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -88.158 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -988.796453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.796453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.596453 (E_RNA) where: Base-Base interactions energy: -584.672 where: short stacking energy: -268.619 Base-Backbone interact. energy: -0.289 local terms energy: -297.635552 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -85.603 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: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -957.449380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.449380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.449380 (E_RNA) where: Base-Base interactions energy: -563.796 where: short stacking energy: -246.569 Base-Backbone interact. energy: -0.989 local terms energy: -284.664292 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -68.746 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: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -906.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.702620 (E_RNA) where: Base-Base interactions energy: -541.858 where: short stacking energy: -260.686 Base-Backbone interact. energy: -1.169 local terms energy: -257.676305 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -74.456 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -909.402631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.402631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.402631 (E_RNA) where: Base-Base interactions energy: -550.737 where: short stacking energy: -248.433 Base-Backbone interact. energy: 0.113 local terms energy: -250.778517 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -64.964 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -779.715352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.715352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.515352 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -211.081 Base-Backbone interact. energy: 7.241 local terms energy: -246.661340 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -59.309 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -733.128554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.128554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.128554 (E_RNA) where: Base-Base interactions energy: -395.153 where: short stacking energy: -191.312 Base-Backbone interact. energy: -1.400 local terms energy: -237.575292 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -51.263 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -701.088878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.088878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088878 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -177.725 Base-Backbone interact. energy: -0.396 local terms energy: -199.229228 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -35.927 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -711.848761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.848761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248761 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -179.252 Base-Backbone interact. energy: -1.010 local terms energy: -213.573565 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: -102.600 (S_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: 195 Temperature: 1.350000 Total energy: -643.059266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.059266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.059266 (E_RNA) where: Base-Base interactions energy: -356.784 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.678 local terms energy: -186.597733 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -33.850 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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1039.658161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.658161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.458161 (E_RNA) where: Base-Base interactions energy: -619.191 where: short stacking energy: -299.296 Base-Backbone interact. energy: -2.248 local terms energy: -312.019824 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -91.609 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -994.393528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.393528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.193528 (E_RNA) where: Base-Base interactions energy: -583.043 where: short stacking energy: -290.008 Base-Backbone interact. energy: 0.543 local terms energy: -305.694108 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -91.848 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: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -956.652174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.652174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.652174 (E_RNA) where: Base-Base interactions energy: -593.315 where: short stacking energy: -246.622 Base-Backbone interact. energy: -2.015 local terms energy: -253.322517 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -62.391 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -919.086533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.086533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.086533 (E_RNA) where: Base-Base interactions energy: -555.657 where: short stacking energy: -265.723 Base-Backbone interact. energy: -1.537 local terms energy: -253.893263 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -68.887 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -915.224783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.224783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.024783 (E_RNA) where: Base-Base interactions energy: -563.993 where: short stacking energy: -246.949 Base-Backbone interact. energy: 1.700 local terms energy: -246.731639 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -63.124 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -756.909174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.909174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.909174 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -196.299 Base-Backbone interact. energy: -0.708 local terms energy: -232.433303 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -46.335 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -705.596322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.596322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396322 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.243 local terms energy: -209.597575 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: -106.200 (S_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: 196 Temperature: 1.250000 Total energy: -698.596817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.596817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996817 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -182.324 Base-Backbone interact. energy: 0.519 local terms energy: -206.927658 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: -102.600 (S_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: 196 Temperature: 1.300000 Total energy: -686.105134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.105134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.905134 (E_RNA) where: Base-Base interactions energy: -368.072 where: short stacking energy: -166.788 Base-Backbone interact. energy: 0.264 local terms energy: -212.097089 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -627.147597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.147597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.947597 (E_RNA) where: Base-Base interactions energy: -338.532 where: short stacking energy: -136.848 Base-Backbone interact. energy: 0.728 local terms energy: -183.143196 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: -106.200 (S_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: 197 Temperature: 0.900000 Total energy: -1034.928706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.928706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.928706 (E_RNA) where: Base-Base interactions energy: -622.810 where: short stacking energy: -290.961 Base-Backbone interact. energy: 1.563 local terms energy: -305.681564 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -86.393 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: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1012.603127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.603127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.203127 (E_RNA) where: Base-Base interactions energy: -595.964 where: short stacking energy: -291.165 Base-Backbone interact. energy: -0.264 local terms energy: -311.974746 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -89.887 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: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -935.473021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.473021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.273021 (E_RNA) where: Base-Base interactions energy: -560.062 where: short stacking energy: -243.250 Base-Backbone interact. energy: -1.586 local terms energy: -267.624723 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -66.299 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: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -915.780133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.780133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.580133 (E_RNA) where: Base-Base interactions energy: -549.257 where: short stacking energy: -238.367 Base-Backbone interact. energy: -1.456 local terms energy: -258.867531 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -54.937 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: 197 Temperature: 1.100000 Total energy: -892.794939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.794939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.794939 (E_RNA) where: Base-Base interactions energy: -523.799 where: short stacking energy: -245.851 Base-Backbone interact. energy: -0.045 local terms energy: -260.950666 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -66.740 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -784.653185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.653185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.653185 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -221.133 Base-Backbone interact. energy: 1.816 local terms energy: -247.271608 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -59.994 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -747.039622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.039622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.039622 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -203.427 Base-Backbone interact. energy: -0.451 local terms energy: -199.890812 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -45.849 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -676.264978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.264978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064978 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -167.883 Base-Backbone interact. energy: 0.023 local terms energy: -190.179450 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -38.150 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -662.323133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.323133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123133 (E_RNA) where: Base-Base interactions energy: -360.229 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.561 local terms energy: -195.332739 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -23.731 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -639.161280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.161280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.961280 (E_RNA) where: Base-Base interactions energy: -331.097 where: short stacking energy: -124.941 Base-Backbone interact. energy: -1.217 local terms energy: -200.647458 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -18.606 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1032.854634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.854634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.854634 (E_RNA) where: Base-Base interactions energy: -620.668 where: short stacking energy: -297.310 Base-Backbone interact. energy: -0.828 local terms energy: -303.358132 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -92.026 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -999.316102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.316102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.116102 (E_RNA) where: Base-Base interactions energy: -596.136 where: short stacking energy: -288.338 Base-Backbone interact. energy: -1.221 local terms energy: -295.759153 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -91.994 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -933.762178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.762178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.762178 (E_RNA) where: Base-Base interactions energy: -538.166 where: short stacking energy: -232.679 Base-Backbone interact. energy: -2.674 local terms energy: -284.921599 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -65.769 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -928.074895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.074895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.074895 (E_RNA) where: Base-Base interactions energy: -564.389 where: short stacking energy: -227.769 Base-Backbone interact. energy: -0.187 local terms energy: -255.499404 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -59.854 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -902.527380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.527380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.327380 (E_RNA) where: Base-Base interactions energy: -548.153 where: short stacking energy: -249.206 Base-Backbone interact. energy: 1.690 local terms energy: -249.865095 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -65.638 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -762.394002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.394002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.994002 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -197.717 Base-Backbone interact. energy: -1.422 local terms energy: -228.463051 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -44.194 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -725.566313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.566313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.166313 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -174.576 Base-Backbone interact. energy: 0.857 local terms energy: -223.214367 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: -104.400 (S_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: 198 Temperature: 1.250000 Total energy: -693.782243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.782243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582243 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.286 local terms energy: -209.501292 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -35.041 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -678.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.873388 (E_RNA) where: Base-Base interactions energy: -352.903 where: short stacking energy: -156.607 Base-Backbone interact. energy: 0.230 local terms energy: -218.200229 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -46.299 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -621.163530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.163530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.563530 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -144.368 Base-Backbone interact. energy: 0.621 local terms energy: -178.506790 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1045.914865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.914865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.914865 (E_RNA) where: Base-Base interactions energy: -620.077 where: short stacking energy: -302.167 Base-Backbone interact. energy: -1.936 local terms energy: -315.902225 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -87.965 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: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1001.094561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.094561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.494561 (E_RNA) where: Base-Base interactions energy: -604.661 where: short stacking energy: -290.303 Base-Backbone interact. energy: -0.107 local terms energy: -293.727134 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -83.967 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -953.218774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.218774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.218774 (E_RNA) where: Base-Base interactions energy: -581.163 where: short stacking energy: -252.314 Base-Backbone interact. energy: -1.098 local terms energy: -262.958195 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -68.203 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: 199 Temperature: 1.050000 Total energy: -897.139522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.139522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.139522 (E_RNA) where: Base-Base interactions energy: -531.852 where: short stacking energy: -235.329 Base-Backbone interact. energy: -0.573 local terms energy: -256.713919 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -67.555 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: 199 Temperature: 1.100000 Total energy: -911.932554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.932554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.932554 (E_RNA) where: Base-Base interactions energy: -549.118 where: short stacking energy: -227.606 Base-Backbone interact. energy: 0.198 local terms energy: -255.012769 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -63.378 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -790.545857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.545857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.545857 (E_RNA) where: Base-Base interactions energy: -458.647 where: short stacking energy: -206.182 Base-Backbone interact. energy: -0.692 local terms energy: -223.206242 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -50.974 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -770.003898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.003898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.003898 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -193.470 Base-Backbone interact. energy: -0.108 local terms energy: -225.441351 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -48.728 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -698.231998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.231998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231998 (E_RNA) where: Base-Base interactions energy: -369.376 where: short stacking energy: -160.215 Base-Backbone interact. energy: 0.019 local terms energy: -220.875168 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -34.736 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -679.529013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.529013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329013 (E_RNA) where: Base-Base interactions energy: -370.818 where: short stacking energy: -178.594 Base-Backbone interact. energy: -0.605 local terms energy: -201.906123 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -651.055980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.055980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.855980 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.568 local terms energy: -199.345032 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -22.719 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1030.286974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.286974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.286974 (E_RNA) where: Base-Base interactions energy: -620.168 where: short stacking energy: -295.353 Base-Backbone interact. energy: -0.907 local terms energy: -301.211520 where: bonds (distance) C4'-P energy: -57.635 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -88.062 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1003.724083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.724083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.724083 (E_RNA) where: Base-Base interactions energy: -600.752 where: short stacking energy: -286.004 Base-Backbone interact. energy: -0.272 local terms energy: -294.699616 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -89.138 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -953.263564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.263564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.263564 (E_RNA) where: Base-Base interactions energy: -569.480 where: short stacking energy: -259.146 Base-Backbone interact. energy: -0.804 local terms energy: -274.979486 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -69.430 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -951.850285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.850285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.850285 (E_RNA) where: Base-Base interactions energy: -563.724 where: short stacking energy: -263.418 Base-Backbone interact. energy: -0.023 local terms energy: -280.103288 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -74.773 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -866.114029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.114029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.914029 (E_RNA) where: Base-Base interactions energy: -513.902 where: short stacking energy: -212.391 Base-Backbone interact. energy: -1.045 local terms energy: -244.967028 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -53.929 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -801.115268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.115268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.115268 (E_RNA) where: Base-Base interactions energy: -462.499 where: short stacking energy: -215.251 Base-Backbone interact. energy: -0.981 local terms energy: -229.635581 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -57.656 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -790.131568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.131568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.731568 (E_RNA) where: Base-Base interactions energy: -454.005 where: short stacking energy: -217.998 Base-Backbone interact. energy: 0.935 local terms energy: -232.661286 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: -104.400 (S_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: 200 Temperature: 1.250000 Total energy: -709.869923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669923 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -171.683 Base-Backbone interact. energy: -1.071 local terms energy: -218.911555 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -701.008841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.008841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.808841 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.667 local terms energy: -209.454729 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -48.650 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -618.599800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.599800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399800 (E_RNA) where: Base-Base interactions energy: -325.559 where: short stacking energy: -133.725 Base-Backbone interact. energy: -1.098 local terms energy: -185.742818 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -23.275 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1025.760496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.760496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.760496 (E_RNA) where: Base-Base interactions energy: -609.142 where: short stacking energy: -294.686 Base-Backbone interact. energy: -0.578 local terms energy: -308.040009 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -88.440 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -999.830631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.830631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.830631 (E_RNA) where: Base-Base interactions energy: -601.043 where: short stacking energy: -282.746 Base-Backbone interact. energy: -0.084 local terms energy: -290.703151 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -86.122 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -934.037205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.037205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.837205 (E_RNA) where: Base-Base interactions energy: -554.293 where: short stacking energy: -236.444 Base-Backbone interact. energy: -0.653 local terms energy: -272.890713 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -49.434 tors. eta vs tors. theta energy: -58.532 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -924.075949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.075949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.075949 (E_RNA) where: Base-Base interactions energy: -542.763 where: short stacking energy: -250.049 Base-Backbone interact. energy: 0.247 local terms energy: -273.560125 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -75.224 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -909.790113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.790113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.390113 (E_RNA) where: Base-Base interactions energy: -562.742 where: short stacking energy: -223.912 Base-Backbone interact. energy: -3.436 local terms energy: -239.212169 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -62.719 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -754.043545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.043545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.843545 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -200.869 Base-Backbone interact. energy: -0.733 local terms energy: -222.023078 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -59.106 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -728.537532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.537532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.137532 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.774 local terms energy: -210.265093 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -42.053 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -738.048224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.048224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.648224 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -194.225 Base-Backbone interact. energy: 2.979 local terms energy: -233.296906 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -46.895 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -695.500838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.500838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300838 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.543 local terms energy: -214.700134 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -46.881 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -618.758527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.758527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.558527 (E_RNA) where: Base-Base interactions energy: -324.677 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.809 local terms energy: -187.072708 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: -106.200 (S_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: 202 Temperature: 0.900000 Total energy: -1015.882574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.882574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.882574 (E_RNA) where: Base-Base interactions energy: -608.130 where: short stacking energy: -289.843 Base-Backbone interact. energy: -0.989 local terms energy: -298.762848 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -87.580 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: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -987.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.756868 (E_RNA) where: Base-Base interactions energy: -585.878 where: short stacking energy: -271.376 Base-Backbone interact. energy: -1.257 local terms energy: -292.621665 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -83.944 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -925.916874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.916874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.716874 (E_RNA) where: Base-Base interactions energy: -540.135 where: short stacking energy: -246.943 Base-Backbone interact. energy: -0.276 local terms energy: -279.305427 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -909.283005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.283005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.283005 (E_RNA) where: Base-Base interactions energy: -539.554 where: short stacking energy: -226.901 Base-Backbone interact. energy: -0.147 local terms energy: -261.582309 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -61.978 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -918.525299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.525299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.525299 (E_RNA) where: Base-Base interactions energy: -556.572 where: short stacking energy: -230.493 Base-Backbone interact. energy: -1.008 local terms energy: -252.945654 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -747.476253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.476253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.276253 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -198.582 Base-Backbone interact. energy: 2.981 local terms energy: -222.328518 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -45.118 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -728.698259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.698259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.498259 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -186.677 Base-Backbone interact. energy: -0.500 local terms energy: -211.462742 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -43.087 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -720.944527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.944527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.544527 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -179.930 Base-Backbone interact. energy: -0.814 local terms energy: -230.507546 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -60.733 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: -104.400 (S_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: 202 Temperature: 1.300000 Total energy: -663.610243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.610243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410243 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -156.687 Base-Backbone interact. energy: 2.418 local terms energy: -194.445340 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -663.484901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.484901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084901 (E_RNA) where: Base-Base interactions energy: -342.091 where: short stacking energy: -146.612 Base-Backbone interact. energy: -1.443 local terms energy: -215.550758 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -34.512 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1020.020388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.020388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.820388 (E_RNA) where: Base-Base interactions energy: -606.592 where: short stacking energy: -288.632 Base-Backbone interact. energy: -0.926 local terms energy: -306.303181 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -84.996 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -977.015269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.015269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.615269 (E_RNA) where: Base-Base interactions energy: -585.951 where: short stacking energy: -271.691 Base-Backbone interact. energy: -1.248 local terms energy: -285.415973 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -81.358 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -944.717901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.717901 (E_RNA) where: Base-Base interactions energy: -555.580 where: short stacking energy: -257.784 Base-Backbone interact. energy: -1.240 local terms energy: -279.898112 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -76.385 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -945.657821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.657821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.657821 (E_RNA) where: Base-Base interactions energy: -576.612 where: short stacking energy: -245.691 Base-Backbone interact. energy: -2.231 local terms energy: -258.814671 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -869.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.423568 (E_RNA) where: Base-Base interactions energy: -500.753 where: short stacking energy: -219.314 Base-Backbone interact. energy: -1.587 local terms energy: -259.082814 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -59.836 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -67.951 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -746.749373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.749373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.349373 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -197.029 Base-Backbone interact. energy: -1.090 local terms energy: -217.969468 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: -104.400 (S_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: -733.031299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.031299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.031299 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -188.193 Base-Backbone interact. energy: -0.837 local terms energy: -215.433085 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -40.251 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -719.806695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.806695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.406695 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.443 local terms energy: -222.386000 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: -104.400 (S_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: 203 Temperature: 1.300000 Total energy: -665.757604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.757604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757604 (E_RNA) where: Base-Base interactions energy: -357.684 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.713 local terms energy: -199.360549 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -34.826 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -666.328152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.328152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928152 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -173.810 Base-Backbone interact. energy: 3.745 local terms energy: -212.821190 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1014.652172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.652172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.452172 (E_RNA) where: Base-Base interactions energy: -591.401 where: short stacking energy: -277.885 Base-Backbone interact. energy: -0.458 local terms energy: -316.593109 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -88.776 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -997.912239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.912239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.712239 (E_RNA) where: Base-Base interactions energy: -591.810 where: short stacking energy: -274.681 Base-Backbone interact. energy: 0.259 local terms energy: -300.161333 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -83.099 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -968.682648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.682648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.482648 (E_RNA) where: Base-Base interactions energy: -585.215 where: short stacking energy: -261.680 Base-Backbone interact. energy: -1.472 local terms energy: -275.795643 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -929.846614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.846614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.846614 (E_RNA) where: Base-Base interactions energy: -567.534 where: short stacking energy: -269.346 Base-Backbone interact. energy: -0.860 local terms energy: -253.452646 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -71.625 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -850.754087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.754087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.754087 (E_RNA) where: Base-Base interactions energy: -504.269 where: short stacking energy: -223.757 Base-Backbone interact. energy: -1.597 local terms energy: -236.888902 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -54.830 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -754.170381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.170381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.970381 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -201.275 Base-Backbone interact. energy: -0.837 local terms energy: -217.249051 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -46.803 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -698.444519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.444519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244519 (E_RNA) where: Base-Base interactions energy: -363.954 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.343 local terms energy: -227.947291 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -42.757 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: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -677.346397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.346397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546397 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -156.632 Base-Backbone interact. energy: 0.230 local terms energy: -208.775698 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -32.474 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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -671.396017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.396017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.396017 (E_RNA) where: Base-Base interactions energy: -357.094 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.209 local terms energy: -206.092572 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -632.637101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.637101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.437101 (E_RNA) where: Base-Base interactions energy: -353.625 where: short stacking energy: -147.250 Base-Backbone interact. energy: 2.529 local terms energy: -175.341173 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -21.550 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1020.171565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.171565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.171565 (E_RNA) where: Base-Base interactions energy: -604.357 where: short stacking energy: -288.709 Base-Backbone interact. energy: -0.992 local terms energy: -306.823080 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -89.006 Dist. restrs. and SS energy: -108.000 (S_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: 205 Temperature: 0.950000 Total energy: -995.174454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.174454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.174454 (E_RNA) where: Base-Base interactions energy: -581.220 where: short stacking energy: -277.735 Base-Backbone interact. energy: -0.980 local terms energy: -304.974513 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -84.982 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -950.912288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.912288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.712288 (E_RNA) where: Base-Base interactions energy: -568.429 where: short stacking energy: -241.741 Base-Backbone interact. energy: -1.115 local terms energy: -275.168313 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -64.125 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: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -931.173019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.173019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.173019 (E_RNA) where: Base-Base interactions energy: -545.369 where: short stacking energy: -263.122 Base-Backbone interact. energy: -1.493 local terms energy: -276.311075 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -73.970 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -869.375390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.375390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.975390 (E_RNA) where: Base-Base interactions energy: -512.498 where: short stacking energy: -227.591 Base-Backbone interact. energy: -0.771 local terms energy: -251.706739 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -61.743 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: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -800.161838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.161838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.761838 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -209.078 Base-Backbone interact. energy: -0.583 local terms energy: -252.744061 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -711.365056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.365056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765056 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -183.333 Base-Backbone interact. energy: -0.518 local terms energy: -229.429003 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -37.263 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -689.849191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.849191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449191 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -167.964 Base-Backbone interact. energy: -1.523 local terms energy: -203.500592 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -626.612139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.612139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.612139 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -126.270 Base-Backbone interact. energy: 1.075 local terms energy: -185.559558 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -17.888 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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -618.793402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.793402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.993402 (E_RNA) where: Base-Base interactions energy: -313.558 where: short stacking energy: -139.033 Base-Backbone interact. energy: -1.153 local terms energy: -203.282871 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1031.093473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.093473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.493473 (E_RNA) where: Base-Base interactions energy: -609.777 where: short stacking energy: -283.639 Base-Backbone interact. energy: -1.463 local terms energy: -317.253565 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -89.182 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -983.230395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.230395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.230395 (E_RNA) where: Base-Base interactions energy: -583.449 where: short stacking energy: -276.894 Base-Backbone interact. energy: 3.606 local terms energy: -295.388105 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -65.403 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -83.819 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: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -966.830800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.830800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.830800 (E_RNA) where: Base-Base interactions energy: -573.533 where: short stacking energy: -235.492 Base-Backbone interact. energy: -2.621 local terms energy: -282.677305 where: bonds (distance) C4'-P energy: -61.145 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -64.688 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -958.669661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.669661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.269661 (E_RNA) where: Base-Base interactions energy: -578.863 where: short stacking energy: -262.348 Base-Backbone interact. energy: -0.500 local terms energy: -274.906132 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -81.785 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -801.091391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.091391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.491391 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -215.980 Base-Backbone interact. energy: -0.515 local terms energy: -255.214158 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -800.027543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.027543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.027543 (E_RNA) where: Base-Base interactions energy: -459.023 where: short stacking energy: -226.078 Base-Backbone interact. energy: 0.070 local terms energy: -233.075200 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -729.322307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.322307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.322307 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -187.981 Base-Backbone interact. energy: 0.457 local terms energy: -226.506932 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -44.189 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -705.683197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.683197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.483197 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -170.957 Base-Backbone interact. energy: 1.577 local terms energy: -215.746301 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -40.405 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -654.322503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.322503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322503 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.600 local terms energy: -175.786136 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -28.758 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -618.542308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.542308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.342308 (E_RNA) where: Base-Base interactions energy: -319.375 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.160 local terms energy: -192.807026 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -17.684 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1041.001753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.001753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.401753 (E_RNA) where: Base-Base interactions energy: -618.222 where: short stacking energy: -302.496 Base-Backbone interact. energy: -1.575 local terms energy: -318.604466 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -94.799 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -976.206916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.206916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.206916 (E_RNA) where: Base-Base interactions energy: -602.983 where: short stacking energy: -253.990 Base-Backbone interact. energy: 0.294 local terms energy: -265.518239 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -62.833 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: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -972.138359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.138359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.138359 (E_RNA) where: Base-Base interactions energy: -587.084 where: short stacking energy: -281.748 Base-Backbone interact. energy: -1.578 local terms energy: -275.475470 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -46.103 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: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -932.249529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.249529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.849529 (E_RNA) where: Base-Base interactions energy: -542.370 where: short stacking energy: -255.628 Base-Backbone interact. energy: -1.160 local terms energy: -284.320137 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -80.285 Dist. restrs. and SS energy: -104.400 (S_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: 207 Temperature: 1.100000 Total energy: -820.254911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.254911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.254911 (E_RNA) where: Base-Base interactions energy: -473.373 where: short stacking energy: -218.549 Base-Backbone interact. energy: -0.140 local terms energy: -238.741650 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -52.047 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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -790.427461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.427461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.227461 (E_RNA) where: Base-Base interactions energy: -466.863 where: short stacking energy: -214.527 Base-Backbone interact. energy: -1.409 local terms energy: -215.955514 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -52.313 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -717.175586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.175586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.975586 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.659 local terms energy: -214.764414 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -44.817 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -685.370882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.370882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570882 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -160.812 Base-Backbone interact. energy: -1.011 local terms energy: -224.941481 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -36.240 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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -629.602540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.602540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602540 (E_RNA) where: Base-Base interactions energy: -325.349 where: short stacking energy: -130.984 Base-Backbone interact. energy: 1.595 local terms energy: -197.848608 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -23.473 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -617.843267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.843267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843267 (E_RNA) where: Base-Base interactions energy: -339.802 where: short stacking energy: -133.535 Base-Backbone interact. energy: 0.675 local terms energy: -170.715652 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -20.541 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1031.236733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.236733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.036733 (E_RNA) where: Base-Base interactions energy: -613.743 where: short stacking energy: -272.292 Base-Backbone interact. energy: 0.556 local terms energy: -311.849469 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -62.819 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -83.995 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -964.504692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.504692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.504692 (E_RNA) where: Base-Base interactions energy: -586.641 where: short stacking energy: -237.174 Base-Backbone interact. energy: -1.891 local terms energy: -267.972086 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -65.994 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -953.570072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.570072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.170072 (E_RNA) where: Base-Base interactions energy: -553.143 where: short stacking energy: -259.632 Base-Backbone interact. energy: -0.259 local terms energy: -295.767570 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -76.081 Dist. restrs. and SS energy: -104.400 (S_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: 208 Temperature: 1.050000 Total energy: -956.451835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.451835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.251835 (E_RNA) where: Base-Base interactions energy: -567.597 where: short stacking energy: -273.000 Base-Backbone interact. energy: -0.084 local terms energy: -282.570597 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -85.057 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -855.170343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.170343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.770343 (E_RNA) where: Base-Base interactions energy: -505.315 where: short stacking energy: -219.274 Base-Backbone interact. energy: -1.934 local terms energy: -243.521835 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -753.435606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.435606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.435606 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -206.444 Base-Backbone interact. energy: 1.283 local terms energy: -221.160491 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -49.735 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -717.342212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.342212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342212 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -190.511 Base-Backbone interact. energy: 1.522 local terms energy: -226.745543 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -42.563 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: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -704.739277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.739277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339277 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -179.582 Base-Backbone interact. energy: 4.620 local terms energy: -212.106308 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -104.400 (S_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: 208 Temperature: 1.300000 Total energy: -653.091063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.091063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.891063 (E_RNA) where: Base-Base interactions energy: -348.602 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.613 local terms energy: -197.675479 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -631.269112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.269112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.069112 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.531 local terms energy: -196.134012 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -22.298 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1015.614362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.614362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.414362 (E_RNA) where: Base-Base interactions energy: -603.379 where: short stacking energy: -283.020 Base-Backbone interact. energy: -0.857 local terms energy: -305.178189 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -89.247 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -958.964490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.964490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.964490 (E_RNA) where: Base-Base interactions energy: -584.732 where: short stacking energy: -249.222 Base-Backbone interact. energy: -0.860 local terms energy: -265.372701 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -60.951 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -984.635718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.635718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.635718 (E_RNA) where: Base-Base interactions energy: -586.722 where: short stacking energy: -279.935 Base-Backbone interact. energy: -0.998 local terms energy: -288.915641 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -81.309 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -959.703433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.703433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.703433 (E_RNA) where: Base-Base interactions energy: -563.392 where: short stacking energy: -257.622 Base-Backbone interact. energy: -2.094 local terms energy: -286.217710 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -79.826 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -842.764251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.764251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.564251 (E_RNA) where: Base-Base interactions energy: -492.112 where: short stacking energy: -232.379 Base-Backbone interact. energy: 0.129 local terms energy: -244.580981 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -59.477 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -738.870836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.870836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.470836 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -180.746 Base-Backbone interact. energy: 0.566 local terms energy: -251.586352 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -44.969 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -724.604700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.604700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.404700 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -180.803 Base-Backbone interact. energy: -1.186 local terms energy: -227.681241 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -44.649 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: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -669.719962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.719962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.319962 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.773 local terms energy: -200.140013 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -34.354 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -676.831933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.831933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431933 (E_RNA) where: Base-Base interactions energy: -357.723 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.396 local terms energy: -214.313629 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -618.796320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.796320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.396320 (E_RNA) where: Base-Base interactions energy: -352.632 where: short stacking energy: -150.603 Base-Backbone interact. energy: 2.620 local terms energy: -164.384033 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1012.669940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.669940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.469940 (E_RNA) where: Base-Base interactions energy: -597.420 where: short stacking energy: -267.342 Base-Backbone interact. energy: -0.629 local terms energy: -308.421433 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -42.253 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -978.810362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.810362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.810362 (E_RNA) where: Base-Base interactions energy: -598.129 where: short stacking energy: -247.834 Base-Backbone interact. energy: -1.207 local terms energy: -271.473846 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -67.563 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -974.188245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.188245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.188245 (E_RNA) where: Base-Base interactions energy: -574.686 where: short stacking energy: -268.661 Base-Backbone interact. energy: 3.273 local terms energy: -294.775020 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -82.894 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -951.631931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.631931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.631931 (E_RNA) where: Base-Base interactions energy: -577.416 where: short stacking energy: -278.538 Base-Backbone interact. energy: -0.490 local terms energy: -265.725812 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -79.532 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -846.899628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.899628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.699628 (E_RNA) where: Base-Base interactions energy: -483.537 where: short stacking energy: -225.796 Base-Backbone interact. energy: -1.533 local terms energy: -255.630031 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -60.242 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -754.222459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.222459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.622459 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -196.830 Base-Backbone interact. energy: -1.119 local terms energy: -243.058879 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -717.023795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.023795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023795 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -180.559 Base-Backbone interact. energy: -0.793 local terms energy: -220.983895 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.543 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -685.109653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.109653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909653 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -152.732 Base-Backbone interact. energy: -1.404 local terms energy: -210.723238 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -31.901 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -670.530791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.530791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.330791 (E_RNA) where: Base-Base interactions energy: -350.240 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.306 local terms energy: -213.785251 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -668.171452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.171452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771452 (E_RNA) where: Base-Base interactions energy: -361.002 where: short stacking energy: -164.673 Base-Backbone interact. energy: -2.154 local terms energy: -200.615157 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -30.877 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1025.205562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.205562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.205562 (E_RNA) where: Base-Base interactions energy: -601.649 where: short stacking energy: -279.001 Base-Backbone interact. energy: -1.831 local terms energy: -313.725900 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -90.314 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -976.960297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.960297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.960297 (E_RNA) where: Base-Base interactions energy: -609.101 where: short stacking energy: -249.757 Base-Backbone interact. energy: -1.015 local terms energy: -258.844667 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: -108.000 (S_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: 211 Temperature: 1.000000 Total energy: -959.932238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.932238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.932238 (E_RNA) where: Base-Base interactions energy: -570.006 where: short stacking energy: -257.629 Base-Backbone interact. energy: -0.404 local terms energy: -281.522948 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -78.485 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -920.422924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.422924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.022924 (E_RNA) where: Base-Base interactions energy: -542.628 where: short stacking energy: -253.998 Base-Backbone interact. energy: 0.156 local terms energy: -273.550930 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -70.518 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: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -866.572675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.572675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.372675 (E_RNA) where: Base-Base interactions energy: -490.959 where: short stacking energy: -235.109 Base-Backbone interact. energy: 2.245 local terms energy: -271.659126 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -69.334 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -731.688569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.688569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.288569 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -198.029 Base-Backbone interact. energy: -0.592 local terms energy: -224.077642 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -701.274813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.274813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.074813 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.709 local terms energy: -201.246997 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -28.072 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -676.938531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.938531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738531 (E_RNA) where: Base-Base interactions energy: -353.075 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.410 local terms energy: -217.253133 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: -106.200 (S_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: 211 Temperature: 1.300000 Total energy: -658.982690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.982690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982690 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -152.779 Base-Backbone interact. energy: 0.075 local terms energy: -189.038037 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -27.345 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -643.761317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.761317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561317 (E_RNA) where: Base-Base interactions energy: -350.153 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.323 local terms energy: -187.085435 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -37.130 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1014.619307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.619307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.619307 (E_RNA) where: Base-Base interactions energy: -595.893 where: short stacking energy: -287.542 Base-Backbone interact. energy: -0.739 local terms energy: -309.987129 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -91.164 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -973.808954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.808954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.608954 (E_RNA) where: Base-Base interactions energy: -594.330 where: short stacking energy: -250.130 Base-Backbone interact. energy: 2.356 local terms energy: -275.634981 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -62.034 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: -106.200 (S_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: 212 Temperature: 1.000000 Total energy: -974.639089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.639089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.639089 (E_RNA) where: Base-Base interactions energy: -579.356 where: short stacking energy: -279.907 Base-Backbone interact. energy: -0.562 local terms energy: -286.721535 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -85.984 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -892.489194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.489194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.089194 (E_RNA) where: Base-Base interactions energy: -514.807 where: short stacking energy: -246.266 Base-Backbone interact. energy: -1.072 local terms energy: -272.209926 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -63.051 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -856.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.838140 (E_RNA) where: Base-Base interactions energy: -514.346 where: short stacking energy: -239.245 Base-Backbone interact. energy: -1.257 local terms energy: -236.235586 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -739.412257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.412257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.212257 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -184.128 Base-Backbone interact. energy: -0.741 local terms energy: -236.610861 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -54.111 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -708.964002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.964002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.364002 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -189.657 Base-Backbone interact. energy: -0.089 local terms energy: -210.754468 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: -102.600 (S_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: 212 Temperature: 1.250000 Total energy: -701.788744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.788744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588744 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -181.839 Base-Backbone interact. energy: -0.208 local terms energy: -198.776746 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: -106.200 (S_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: 212 Temperature: 1.300000 Total energy: -659.115838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.115838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915838 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -156.618 Base-Backbone interact. energy: -1.505 local terms energy: -197.675559 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -32.990 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: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -635.792573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.792573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792573 (E_RNA) where: Base-Base interactions energy: -341.180 where: short stacking energy: -147.208 Base-Backbone interact. energy: -0.605 local terms energy: -186.007150 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -25.008 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1013.441345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.041345 (E_RNA) where: Base-Base interactions energy: -600.256 where: short stacking energy: -294.275 Base-Backbone interact. energy: -0.821 local terms energy: -307.964117 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -89.549 Dist. restrs. and SS energy: -104.400 (S_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: 213 Temperature: 0.950000 Total energy: -972.689775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.689775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.489775 (E_RNA) where: Base-Base interactions energy: -601.359 where: short stacking energy: -229.951 Base-Backbone interact. energy: -2.176 local terms energy: -262.954468 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -62.037 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -973.633891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.633891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.633891 (E_RNA) where: Base-Base interactions energy: -575.794 where: short stacking energy: -270.717 Base-Backbone interact. energy: -0.118 local terms energy: -289.721681 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -39.568 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -888.070329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.070329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.070329 (E_RNA) where: Base-Base interactions energy: -515.121 where: short stacking energy: -240.495 Base-Backbone interact. energy: -0.373 local terms energy: -264.576747 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -64.510 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -848.155204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.155204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.555204 (E_RNA) where: Base-Base interactions energy: -494.242 where: short stacking energy: -234.540 Base-Backbone interact. energy: 5.193 local terms energy: -256.505586 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: -102.600 (S_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: 213 Temperature: 1.150000 Total energy: -744.467950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.467950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.467950 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -180.502 Base-Backbone interact. energy: -0.876 local terms energy: -232.217879 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -44.299 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: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -699.365698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.365698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.365698 (E_RNA) where: Base-Base interactions energy: -381.999 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.691 local terms energy: -208.675612 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -34.423 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -683.375700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.375700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175700 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -174.318 Base-Backbone interact. energy: 1.304 local terms energy: -207.912051 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -43.466 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -642.383644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.383644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.183644 (E_RNA) where: Base-Base interactions energy: -350.631 where: short stacking energy: -141.114 Base-Backbone interact. energy: 0.481 local terms energy: -186.033458 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -624.689795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.689795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.489795 (E_RNA) where: Base-Base interactions energy: -339.726 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.932 local terms energy: -177.831781 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -25.671 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1014.201132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.201132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.001132 (E_RNA) where: Base-Base interactions energy: -587.463 where: short stacking energy: -273.611 Base-Backbone interact. energy: -0.534 local terms energy: -320.004571 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -87.378 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: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -964.981086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.981086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.981086 (E_RNA) where: Base-Base interactions energy: -587.645 where: short stacking energy: -224.215 Base-Backbone interact. energy: -0.080 local terms energy: -269.256088 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -61.129 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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -981.495513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.495513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.295513 (E_RNA) where: Base-Base interactions energy: -587.608 where: short stacking energy: -276.670 Base-Backbone interact. energy: -0.685 local terms energy: -287.002995 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -85.802 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -901.058726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.058726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.658726 (E_RNA) where: Base-Base interactions energy: -517.334 where: short stacking energy: -240.819 Base-Backbone interact. energy: -1.069 local terms energy: -278.255773 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -847.016900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.016900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.016900 (E_RNA) where: Base-Base interactions energy: -487.468 where: short stacking energy: -243.201 Base-Backbone interact. energy: -1.849 local terms energy: -249.699738 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -64.257 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: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -734.923207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.923207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.723207 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -196.021 Base-Backbone interact. energy: -0.118 local terms energy: -221.646355 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -702.847995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.847995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.647995 (E_RNA) where: Base-Base interactions energy: -385.979 where: short stacking energy: -177.728 Base-Backbone interact. energy: -0.871 local terms energy: -209.797710 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: -106.200 (S_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: 214 Temperature: 1.250000 Total energy: -664.245611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.245611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845611 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -179.532 Base-Backbone interact. energy: -0.661 local terms energy: -177.606538 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -34.380 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -680.300803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.300803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.100803 (E_RNA) where: Base-Base interactions energy: -370.091 where: short stacking energy: -150.601 Base-Backbone interact. energy: -1.168 local terms energy: -202.842542 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -32.084 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -622.346060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.346060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.146060 (E_RNA) where: Base-Base interactions energy: -337.719 where: short stacking energy: -143.868 Base-Backbone interact. energy: 3.318 local terms energy: -181.744804 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -23.704 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1012.872178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.872178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.872178 (E_RNA) where: Base-Base interactions energy: -606.136 where: short stacking energy: -286.828 Base-Backbone interact. energy: -0.918 local terms energy: -297.817794 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -90.900 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1008.066491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.066491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.066491 (E_RNA) where: Base-Base interactions energy: -598.997 where: short stacking energy: -291.859 Base-Backbone interact. energy: -0.673 local terms energy: -300.396491 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -89.942 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: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -944.943914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.943914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.943914 (E_RNA) where: Base-Base interactions energy: -563.409 where: short stacking energy: -235.508 Base-Backbone interact. energy: -1.157 local terms energy: -272.377810 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -68.196 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -906.568320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.568320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.368320 (E_RNA) where: Base-Base interactions energy: -537.106 where: short stacking energy: -265.296 Base-Backbone interact. energy: -0.395 local terms energy: -262.867429 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -73.272 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -858.283039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.283039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.283039 (E_RNA) where: Base-Base interactions energy: -477.260 where: short stacking energy: -241.609 Base-Backbone interact. energy: 2.096 local terms energy: -275.119039 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -71.661 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -733.040502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.040502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.440502 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -198.708 Base-Backbone interact. energy: -1.503 local terms energy: -229.202826 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -52.290 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -689.890123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.890123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890123 (E_RNA) where: Base-Base interactions energy: -369.452 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.561 local terms energy: -211.877209 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -33.292 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -649.319538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.319538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119538 (E_RNA) where: Base-Base interactions energy: -348.269 where: short stacking energy: -142.849 Base-Backbone interact. energy: 0.680 local terms energy: -195.530693 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -28.378 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -641.554610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.554610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354610 (E_RNA) where: Base-Base interactions energy: -349.172 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.938 local terms energy: -185.244781 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -28.491 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -613.860771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.860771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.860771 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.093 local terms energy: -177.562233 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -24.694 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1014.083546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.083546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.683546 (E_RNA) where: Base-Base interactions energy: -613.661 where: short stacking energy: -285.579 Base-Backbone interact. energy: -1.656 local terms energy: -294.366906 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -84.794 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: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -997.496386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.496386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.496386 (E_RNA) where: Base-Base interactions energy: -609.135 where: short stacking energy: -299.750 Base-Backbone interact. energy: -1.503 local terms energy: -278.858652 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -86.485 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -945.487550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.487550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.287550 (E_RNA) where: Base-Base interactions energy: -572.387 where: short stacking energy: -239.053 Base-Backbone interact. energy: -1.954 local terms energy: -264.945974 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -62.443 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: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -927.988570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.988570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.988570 (E_RNA) where: Base-Base interactions energy: -543.742 where: short stacking energy: -251.194 Base-Backbone interact. energy: -0.806 local terms energy: -275.440343 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -72.264 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -824.628280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.628280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.628280 (E_RNA) where: Base-Base interactions energy: -470.853 where: short stacking energy: -219.059 Base-Backbone interact. energy: -0.474 local terms energy: -245.301165 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: -108.000 (S_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: 216 Temperature: 1.150000 Total energy: -743.033482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.033482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.433482 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -184.572 Base-Backbone interact. energy: -2.327 local terms energy: -232.610863 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -54.251 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -696.074859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.074859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074859 (E_RNA) where: Base-Base interactions energy: -359.421 where: short stacking energy: -155.762 Base-Backbone interact. energy: -2.947 local terms energy: -225.706744 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: -108.000 (S_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: -651.287101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.287101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.887101 (E_RNA) where: Base-Base interactions energy: -345.262 where: short stacking energy: -139.375 Base-Backbone interact. energy: 0.136 local terms energy: -201.761241 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: -104.400 (S_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: 216 Temperature: 1.300000 Total energy: -663.728935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.728935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128935 (E_RNA) where: Base-Base interactions energy: -349.313 where: short stacking energy: -158.675 Base-Backbone interact. energy: 1.121 local terms energy: -212.937047 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -32.767 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -621.757972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.757972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.157972 (E_RNA) where: Base-Base interactions energy: -347.436 where: short stacking energy: -137.582 Base-Backbone interact. energy: 0.574 local terms energy: -172.295934 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -15.554 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1033.647262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.647262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.447262 (E_RNA) where: Base-Base interactions energy: -625.311 where: short stacking energy: -296.506 Base-Backbone interact. energy: 0.281 local terms energy: -302.416750 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -91.879 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -984.118238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.118238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.718238 (E_RNA) where: Base-Base interactions energy: -587.249 where: short stacking energy: -277.799 Base-Backbone interact. energy: -0.133 local terms energy: -292.336319 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -84.047 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: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -962.514281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.514281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.514281 (E_RNA) where: Base-Base interactions energy: -589.307 where: short stacking energy: -253.092 Base-Backbone interact. energy: -2.131 local terms energy: -263.075695 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -70.360 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -885.533745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.533745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.333745 (E_RNA) where: Base-Base interactions energy: -517.717 where: short stacking energy: -249.583 Base-Backbone interact. energy: 0.151 local terms energy: -261.767692 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -70.915 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -846.216028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.216028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.816028 (E_RNA) where: Base-Base interactions energy: -486.147 where: short stacking energy: -229.705 Base-Backbone interact. energy: -0.724 local terms energy: -254.944307 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -67.433 Dist. restrs. and SS energy: -104.400 (S_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: 217 Temperature: 1.150000 Total energy: -732.704849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.704849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.304849 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -183.327 Base-Backbone interact. energy: -0.628 local terms energy: -215.984303 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -711.807659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.807659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807659 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -179.858 Base-Backbone interact. energy: 0.997 local terms energy: -233.715277 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -46.694 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -687.690521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.690521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.290521 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -162.103 Base-Backbone interact. energy: 0.376 local terms energy: -215.349399 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: -104.400 (S_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: 217 Temperature: 1.300000 Total energy: -675.597743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.597743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397743 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -161.487 Base-Backbone interact. energy: 0.003 local terms energy: -189.216578 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -30.984 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: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -630.416672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.416672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216672 (E_RNA) where: Base-Base interactions energy: -352.321 where: short stacking energy: -152.694 Base-Backbone interact. energy: -1.434 local terms energy: -170.461957 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -15.904 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: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1036.853317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.853317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.853317 (E_RNA) where: Base-Base interactions energy: -614.687 where: short stacking energy: -284.075 Base-Backbone interact. energy: -0.684 local terms energy: -313.482176 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -83.900 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1002.456264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.456264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.456264 (E_RNA) where: Base-Base interactions energy: -590.623 where: short stacking energy: -287.842 Base-Backbone interact. energy: -0.719 local terms energy: -303.114484 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -83.000 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -948.323568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.323568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.123568 (E_RNA) where: Base-Base interactions energy: -577.390 where: short stacking energy: -238.399 Base-Backbone interact. energy: -1.315 local terms energy: -263.418767 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -62.996 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -899.357391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.357391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.157391 (E_RNA) where: Base-Base interactions energy: -517.926 where: short stacking energy: -236.839 Base-Backbone interact. energy: 1.248 local terms energy: -276.480266 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -73.810 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -843.674516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.674516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.274516 (E_RNA) where: Base-Base interactions energy: -479.903 where: short stacking energy: -225.281 Base-Backbone interact. energy: -1.280 local terms energy: -258.091333 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -60.665 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -699.145135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.145135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.745135 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -183.404 Base-Backbone interact. energy: -0.818 local terms energy: -224.462520 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -46.246 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -734.428493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.428493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.228493 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -187.235 Base-Backbone interact. energy: -0.597 local terms energy: -221.339149 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -42.893 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -682.740985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.740985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540985 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.350 local terms energy: -201.288287 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -688.509912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.509912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509912 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -163.697 Base-Backbone interact. energy: 0.072 local terms energy: -212.048963 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -45.634 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -624.618860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.618860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.618860 (E_RNA) where: Base-Base interactions energy: -347.765 where: short stacking energy: -148.831 Base-Backbone interact. energy: 1.238 local terms energy: -170.091991 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -21.678 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1015.571644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.571644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.371644 (E_RNA) where: Base-Base interactions energy: -621.190 where: short stacking energy: -294.779 Base-Backbone interact. energy: 2.325 local terms energy: -290.506769 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -87.707 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -998.291967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.291967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.291967 (E_RNA) where: Base-Base interactions energy: -585.249 where: short stacking energy: -272.273 Base-Backbone interact. energy: 0.275 local terms energy: -305.317599 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -89.393 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -961.245884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.245884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.245884 (E_RNA) where: Base-Base interactions energy: -587.411 where: short stacking energy: -249.649 Base-Backbone interact. energy: -2.244 local terms energy: -263.590977 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -848.568525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.568525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.368525 (E_RNA) where: Base-Base interactions energy: -471.201 where: short stacking energy: -211.447 Base-Backbone interact. energy: -2.833 local terms energy: -268.334505 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -883.260623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.260623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.260623 (E_RNA) where: Base-Base interactions energy: -502.893 where: short stacking energy: -240.785 Base-Backbone interact. energy: 0.209 local terms energy: -272.576609 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -68.133 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -735.792168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.792168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.392168 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -199.558 Base-Backbone interact. energy: -0.822 local terms energy: -200.417496 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -48.135 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -676.408800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.408800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808800 (E_RNA) where: Base-Base interactions energy: -362.703 where: short stacking energy: -160.827 Base-Backbone interact. energy: 3.608 local terms energy: -214.713378 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -706.868681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.868681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668681 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -181.525 Base-Backbone interact. energy: -0.076 local terms energy: -208.052708 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.096 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -680.108932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.108932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508932 (E_RNA) where: Base-Base interactions energy: -370.016 where: short stacking energy: -167.525 Base-Backbone interact. energy: -1.406 local terms energy: -206.086820 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -620.960903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.960903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.760903 (E_RNA) where: Base-Base interactions energy: -333.782 where: short stacking energy: -133.937 Base-Backbone interact. energy: 1.542 local terms energy: -182.520837 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -22.110 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1022.355043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.355043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.355043 (E_RNA) where: Base-Base interactions energy: -612.485 where: short stacking energy: -284.749 Base-Backbone interact. energy: -1.451 local terms energy: -300.419243 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -88.272 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1018.950706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.950706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.550706 (E_RNA) where: Base-Base interactions energy: -603.991 where: short stacking energy: -292.840 Base-Backbone interact. energy: -0.807 local terms energy: -309.752845 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -69.729 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -88.463 Dist. restrs. and SS energy: -104.400 (S_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: 220 Temperature: 1.000000 Total energy: -953.117771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.117771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.917771 (E_RNA) where: Base-Base interactions energy: -568.711 where: short stacking energy: -238.127 Base-Backbone interact. energy: -1.821 local terms energy: -276.385910 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -69.699 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -908.829157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.829157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.829157 (E_RNA) where: Base-Base interactions energy: -515.021 where: short stacking energy: -240.291 Base-Backbone interact. energy: -0.152 local terms energy: -285.656304 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -74.289 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -889.561271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.561271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.361271 (E_RNA) where: Base-Base interactions energy: -523.277 where: short stacking energy: -241.714 Base-Backbone interact. energy: -0.302 local terms energy: -259.781463 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -67.479 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -756.642124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.642124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.242124 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -201.345 Base-Backbone interact. energy: -0.532 local terms energy: -219.410301 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -51.313 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -731.926039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.926039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.726039 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -174.733 Base-Backbone interact. energy: -1.826 local terms energy: -224.919427 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -38.391 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -656.086315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.086315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086315 (E_RNA) where: Base-Base interactions energy: -345.248 where: short stacking energy: -150.921 Base-Backbone interact. energy: -1.765 local terms energy: -201.073569 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -40.032 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -686.852905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.852905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.452905 (E_RNA) where: Base-Base interactions energy: -373.536 where: short stacking energy: -170.067 Base-Backbone interact. energy: 0.440 local terms energy: -209.356689 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -34.743 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -636.347870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347870 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -151.695 Base-Backbone interact. energy: 0.921 local terms energy: -175.778993 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -26.141 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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1016.376121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.376121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.376121 (E_RNA) where: Base-Base interactions energy: -616.176 where: short stacking energy: -297.058 Base-Backbone interact. energy: -0.673 local terms energy: -291.527260 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -83.759 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -993.236235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.236235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.236235 (E_RNA) where: Base-Base interactions energy: -582.194 where: short stacking energy: -281.231 Base-Backbone interact. energy: -0.678 local terms energy: -302.363992 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -93.493 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -949.722467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.722467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.522467 (E_RNA) where: Base-Base interactions energy: -591.431 where: short stacking energy: -249.684 Base-Backbone interact. energy: -1.759 local terms energy: -250.331878 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -905.889746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.889746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.889746 (E_RNA) where: Base-Base interactions energy: -536.487 where: short stacking energy: -252.878 Base-Backbone interact. energy: -0.995 local terms energy: -260.408587 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -70.779 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: 221 Temperature: 1.100000 Total energy: -871.397977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.397977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.397977 (E_RNA) where: Base-Base interactions energy: -507.772 where: short stacking energy: -235.450 Base-Backbone interact. energy: 1.129 local terms energy: -256.754836 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -65.742 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -753.824442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.824442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.624442 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -204.747 Base-Backbone interact. energy: -0.811 local terms energy: -224.245788 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -51.851 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -719.411468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.411468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.211468 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.751 local terms energy: -222.227743 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -48.454 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -701.937712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.937712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737712 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.711 local terms energy: -211.040039 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -33.613 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -662.404525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.404525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.204525 (E_RNA) where: Base-Base interactions energy: -349.254 where: short stacking energy: -151.602 Base-Backbone interact. energy: 1.119 local terms energy: -208.069597 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -28.407 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -628.583724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.583724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.583724 (E_RNA) where: Base-Base interactions energy: -338.045 where: short stacking energy: -140.105 Base-Backbone interact. energy: -1.482 local terms energy: -181.056537 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -20.889 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1024.793540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.793540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.793540 (E_RNA) where: Base-Base interactions energy: -613.793 where: short stacking energy: -296.201 Base-Backbone interact. energy: 0.440 local terms energy: -303.440620 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -92.891 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1005.809224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.809224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.609224 (E_RNA) where: Base-Base interactions energy: -609.330 where: short stacking energy: -296.445 Base-Backbone interact. energy: 0.762 local terms energy: -291.040994 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: -106.200 (S_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: 222 Temperature: 1.000000 Total energy: -955.024573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.024573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.424573 (E_RNA) where: Base-Base interactions energy: -590.760 where: short stacking energy: -240.138 Base-Backbone interact. energy: -0.592 local terms energy: -261.072196 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -947.384318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.384318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.384318 (E_RNA) where: Base-Base interactions energy: -578.636 where: short stacking energy: -269.324 Base-Backbone interact. energy: 0.730 local terms energy: -261.478347 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -75.398 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -840.310660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.310660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.110660 (E_RNA) where: Base-Base interactions energy: -474.390 where: short stacking energy: -241.459 Base-Backbone interact. energy: -0.654 local terms energy: -259.066597 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -65.827 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -745.947288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.947288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.547288 (E_RNA) where: Base-Base interactions energy: -401.981 where: short stacking energy: -196.086 Base-Backbone interact. energy: -0.635 local terms energy: -238.931626 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -750.727287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.727287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.727287 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -186.080 Base-Backbone interact. energy: -1.813 local terms energy: -222.909011 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -47.499 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -684.143340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.143340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743340 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -165.001 Base-Backbone interact. energy: 0.499 local terms energy: -202.994567 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: -104.400 (S_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: 222 Temperature: 1.300000 Total energy: -667.592324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.592324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.192324 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -170.925 Base-Backbone interact. energy: -1.108 local terms energy: -182.101174 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: -104.400 (S_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: 222 Temperature: 1.350000 Total energy: -633.825778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.825778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225778 (E_RNA) where: Base-Base interactions energy: -344.544 where: short stacking energy: -147.678 Base-Backbone interact. energy: -2.336 local terms energy: -184.345390 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: -102.600 (S_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: 223 Temperature: 0.900000 Total energy: -1022.424399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.424399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.024399 (E_RNA) where: Base-Base interactions energy: -606.430 where: short stacking energy: -280.965 Base-Backbone interact. energy: -1.407 local terms energy: -310.187697 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -48.787 tors. eta vs tors. theta energy: -89.954 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -984.666554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.666554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.466554 (E_RNA) where: Base-Base interactions energy: -586.015 where: short stacking energy: -277.653 Base-Backbone interact. energy: -1.829 local terms energy: -290.623355 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -81.907 Dist. restrs. and SS energy: -106.200 (S_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: 223 Temperature: 1.000000 Total energy: -955.116558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.116558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.116558 (E_RNA) where: Base-Base interactions energy: -579.884 where: short stacking energy: -234.833 Base-Backbone interact. energy: -0.575 local terms energy: -266.658151 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -63.126 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: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -850.054831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.054831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.054831 (E_RNA) where: Base-Base interactions energy: -484.704 where: short stacking energy: -245.526 Base-Backbone interact. energy: -0.468 local terms energy: -256.883158 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -69.992 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -915.489666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.489666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.489666 (E_RNA) where: Base-Base interactions energy: -556.839 where: short stacking energy: -256.624 Base-Backbone interact. energy: -1.500 local terms energy: -249.150451 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -69.147 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: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -758.954611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.954611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.554611 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -213.431 Base-Backbone interact. energy: -1.297 local terms energy: -228.544597 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -54.800 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -712.204663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.204663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.804663 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -180.443 Base-Backbone interact. energy: -2.459 local terms energy: -223.246887 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: -104.400 (S_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: 223 Temperature: 1.250000 Total energy: -682.937347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.937347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.537347 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -174.880 Base-Backbone interact. energy: -1.583 local terms energy: -192.715502 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -30.349 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -649.724521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.724521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.524521 (E_RNA) where: Base-Base interactions energy: -345.931 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.547 local terms energy: -197.046418 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -30.626 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -621.268173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.268173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468173 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.717 local terms energy: -182.418688 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -18.844 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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1021.130156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.130156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.130156 (E_RNA) where: Base-Base interactions energy: -607.572 where: short stacking energy: -289.542 Base-Backbone interact. energy: -0.861 local terms energy: -304.697752 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -45.534 tors. eta vs tors. theta energy: -87.902 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: 224 Temperature: 0.950000 Total energy: -1000.541001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.541001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.141001 (E_RNA) where: Base-Base interactions energy: -608.579 where: short stacking energy: -291.445 Base-Backbone interact. energy: 4.197 local terms energy: -291.759145 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -85.818 Dist. restrs. and SS energy: -104.400 (S_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: 224 Temperature: 1.000000 Total energy: -954.496614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.496614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.096614 (E_RNA) where: Base-Base interactions energy: -584.115 where: short stacking energy: -240.975 Base-Backbone interact. energy: -0.037 local terms energy: -265.944593 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -893.414892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.414892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.214892 (E_RNA) where: Base-Base interactions energy: -551.107 where: short stacking energy: -263.329 Base-Backbone interact. energy: -0.773 local terms energy: -235.334192 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -72.840 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -944.998198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.998198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.998198 (E_RNA) where: Base-Base interactions energy: -565.664 where: short stacking energy: -262.511 Base-Backbone interact. energy: -0.754 local terms energy: -270.580933 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -769.522939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.522939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.522939 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -187.587 Base-Backbone interact. energy: -0.210 local terms energy: -227.172171 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -727.943309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.943309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.543309 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -174.787 Base-Backbone interact. energy: -1.736 local terms energy: -226.154646 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -31.155 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -678.781900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.781900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581900 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -170.942 Base-Backbone interact. energy: 1.532 local terms energy: -209.261698 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -652.674691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.674691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074691 (E_RNA) where: Base-Base interactions energy: -350.857 where: short stacking energy: -154.284 Base-Backbone interact. energy: 2.832 local terms energy: -202.049973 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -671.570584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.570584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170584 (E_RNA) where: Base-Base interactions energy: -352.133 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.815 local terms energy: -214.222709 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: -104.400 (S_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: 225 Temperature: 0.900000 Total energy: -1018.511568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.511568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.511568 (E_RNA) where: Base-Base interactions energy: -606.964 where: short stacking energy: -282.086 Base-Backbone interact. energy: 1.731 local terms energy: -305.278351 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -88.417 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1004.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.582949 (E_RNA) where: Base-Base interactions energy: -600.970 where: short stacking energy: -275.466 Base-Backbone interact. energy: -1.798 local terms energy: -295.814754 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -85.651 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -974.248457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.248457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.048457 (E_RNA) where: Base-Base interactions energy: -598.589 where: short stacking energy: -240.392 Base-Backbone interact. energy: -3.245 local terms energy: -266.214768 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -62.317 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -910.281937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.281937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.281937 (E_RNA) where: Base-Base interactions energy: -532.999 where: short stacking energy: -263.919 Base-Backbone interact. energy: -0.200 local terms energy: -269.082976 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -81.976 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: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -905.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.781353 (E_RNA) where: Base-Base interactions energy: -534.578 where: short stacking energy: -247.014 Base-Backbone interact. energy: -0.412 local terms energy: -262.790767 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -74.894 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -743.310956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.310956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.110956 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -206.683 Base-Backbone interact. energy: -0.306 local terms energy: -223.516115 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -698.758287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.758287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358287 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.421 local terms energy: -207.825381 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -41.461 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -691.215671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.215671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215671 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.974 local terms energy: -191.234529 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -38.235 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -692.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847801 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -194.200 Base-Backbone interact. energy: -0.181 local terms energy: -199.365120 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -49.232 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -633.240941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.240941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.040941 (E_RNA) where: Base-Base interactions energy: -330.816 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.771 local terms energy: -195.453772 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -28.366 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: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1022.722246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.722246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.522246 (E_RNA) where: Base-Base interactions energy: -621.389 where: short stacking energy: -300.741 Base-Backbone interact. energy: -0.849 local terms energy: -294.283990 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -90.562 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -997.740882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.740882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.540882 (E_RNA) where: Base-Base interactions energy: -591.717 where: short stacking energy: -285.425 Base-Backbone interact. energy: -0.664 local terms energy: -299.160200 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -91.192 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -931.394319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.394319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.194319 (E_RNA) where: Base-Base interactions energy: -552.837 where: short stacking energy: -254.134 Base-Backbone interact. energy: -0.164 local terms energy: -272.193357 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -76.713 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -950.203923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.203923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.803923 (E_RNA) where: Base-Base interactions energy: -578.732 where: short stacking energy: -234.675 Base-Backbone interact. energy: -1.582 local terms energy: -265.490343 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -68.982 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -882.003612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.003612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.803612 (E_RNA) where: Base-Base interactions energy: -508.869 where: short stacking energy: -234.100 Base-Backbone interact. energy: -1.141 local terms energy: -265.793851 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -72.517 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -767.160256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.160256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.960256 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -189.894 Base-Backbone interact. energy: -0.726 local terms energy: -235.548681 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -55.363 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -725.303129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.303129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.303129 (E_RNA) where: Base-Base interactions energy: -393.833 where: short stacking energy: -179.109 Base-Backbone interact. energy: -1.739 local terms energy: -221.730881 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -46.173 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -699.040234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.040234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440234 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -190.265 Base-Backbone interact. energy: -1.212 local terms energy: -203.371062 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -657.484258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.484258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084258 (E_RNA) where: Base-Base interactions energy: -353.194 where: short stacking energy: -142.942 Base-Backbone interact. energy: 0.225 local terms energy: -200.116133 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -661.266817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.266817 (E_RNA) where: Base-Base interactions energy: -360.708 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.617 local terms energy: -191.942400 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -24.189 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1017.753741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.753741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.353741 (E_RNA) where: Base-Base interactions energy: -605.766 where: short stacking energy: -299.666 Base-Backbone interact. energy: -0.479 local terms energy: -307.108060 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -88.914 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -999.225240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.225240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.025240 (E_RNA) where: Base-Base interactions energy: -591.503 where: short stacking energy: -289.036 Base-Backbone interact. energy: -0.066 local terms energy: -301.455434 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -85.962 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -936.380546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.380546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.380546 (E_RNA) where: Base-Base interactions energy: -552.416 where: short stacking energy: -258.261 Base-Backbone interact. energy: 0.060 local terms energy: -276.025179 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -76.578 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -947.949106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.949106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.949106 (E_RNA) where: Base-Base interactions energy: -563.750 where: short stacking energy: -237.960 Base-Backbone interact. energy: -1.435 local terms energy: -274.764793 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -65.721 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -906.291929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.291929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.691929 (E_RNA) where: Base-Base interactions energy: -541.220 where: short stacking energy: -251.429 Base-Backbone interact. energy: 0.889 local terms energy: -263.361546 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -773.867843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.867843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.667843 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -202.122 Base-Backbone interact. energy: -0.580 local terms energy: -231.848853 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: -106.200 (S_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: 227 Temperature: 1.200000 Total energy: -765.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.476540 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -188.384 Base-Backbone interact. energy: 0.897 local terms energy: -225.755233 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -38.948 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -683.601384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.601384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601384 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.950 local terms energy: -216.308970 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -35.744 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -671.840554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.840554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840554 (E_RNA) where: Base-Base interactions energy: -348.525 where: short stacking energy: -157.866 Base-Backbone interact. energy: 0.429 local terms energy: -215.744996 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -38.726 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -669.922659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.922659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.122659 (E_RNA) where: Base-Base interactions energy: -363.328 where: short stacking energy: -157.564 Base-Backbone interact. energy: 0.637 local terms energy: -206.432170 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -33.773 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1017.014455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.014455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.814455 (E_RNA) where: Base-Base interactions energy: -607.467 where: short stacking energy: -280.283 Base-Backbone interact. energy: -1.577 local terms energy: -301.770803 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -87.245 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -999.413760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.413760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.413760 (E_RNA) where: Base-Base interactions energy: -585.344 where: short stacking energy: -275.068 Base-Backbone interact. energy: 0.691 local terms energy: -306.760932 where: bonds (distance) C4'-P energy: -59.877 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -69.634 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: -108.000 (S_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: 228 Temperature: 1.000000 Total energy: -952.128417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.128417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.928417 (E_RNA) where: Base-Base interactions energy: -596.002 where: short stacking energy: -252.652 Base-Backbone interact. energy: -0.313 local terms energy: -249.613252 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -65.068 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -922.915822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.915822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.915822 (E_RNA) where: Base-Base interactions energy: -547.186 where: short stacking energy: -267.012 Base-Backbone interact. energy: -1.008 local terms energy: -266.721965 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -74.413 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -897.871154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.871154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.871154 (E_RNA) where: Base-Base interactions energy: -536.818 where: short stacking energy: -247.057 Base-Backbone interact. energy: 1.794 local terms energy: -254.847409 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -71.569 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -767.567772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.567772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.567772 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -200.656 Base-Backbone interact. energy: -1.760 local terms energy: -241.527215 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -59.472 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -733.800615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.800615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.400615 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -177.055 Base-Backbone interact. energy: 0.360 local terms energy: -216.918003 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -31.639 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: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -696.381354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.381354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181354 (E_RNA) where: Base-Base interactions energy: -377.650 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.286 local terms energy: -212.245644 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -40.429 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -641.040453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.040453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.640453 (E_RNA) where: Base-Base interactions energy: -327.673 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.475 local terms energy: -208.493355 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -625.832988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.832988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.832988 (E_RNA) where: Base-Base interactions energy: -342.496 where: short stacking energy: -140.306 Base-Backbone interact. energy: 0.048 local terms energy: -175.385175 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -17.053 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1015.621860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.621860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.621860 (E_RNA) where: Base-Base interactions energy: -613.982 where: short stacking energy: -291.031 Base-Backbone interact. energy: -1.097 local terms energy: -292.542947 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -90.018 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -972.632723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.632723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.632723 (E_RNA) where: Base-Base interactions energy: -587.001 where: short stacking energy: -249.216 Base-Backbone interact. energy: -0.201 local terms energy: -277.431123 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -67.800 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: 229 Temperature: 1.000000 Total energy: -985.847086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.847086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.647086 (E_RNA) where: Base-Base interactions energy: -583.356 where: short stacking energy: -275.173 Base-Backbone interact. energy: -0.620 local terms energy: -295.670771 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -83.998 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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -931.975234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.975234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.975234 (E_RNA) where: Base-Base interactions energy: -556.135 where: short stacking energy: -253.192 Base-Backbone interact. energy: 0.018 local terms energy: -267.857969 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -70.270 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -898.864602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.864602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.064602 (E_RNA) where: Base-Base interactions energy: -530.101 where: short stacking energy: -247.960 Base-Backbone interact. energy: -1.104 local terms energy: -266.859571 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -71.427 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: 229 Temperature: 1.150000 Total energy: -767.333679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.333679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.133679 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -205.972 Base-Backbone interact. energy: 1.376 local terms energy: -239.156356 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: -106.200 (S_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: 229 Temperature: 1.200000 Total energy: -707.252158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.252158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252158 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -181.786 Base-Backbone interact. energy: -1.110 local terms energy: -212.242377 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -45.042 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: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -668.901942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.901942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701942 (E_RNA) where: Base-Base interactions energy: -369.801 where: short stacking energy: -153.720 Base-Backbone interact. energy: -1.342 local terms energy: -191.558196 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -30.194 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -641.768345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.768345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.768345 (E_RNA) where: Base-Base interactions energy: -348.141 where: short stacking energy: -157.097 Base-Backbone interact. energy: 1.445 local terms energy: -187.072727 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -31.494 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -634.483201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.483201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.283201 (E_RNA) where: Base-Base interactions energy: -346.496 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.551 local terms energy: -181.236208 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -26.201 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1022.493641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.493641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.493641 (E_RNA) where: Base-Base interactions energy: -612.674 where: short stacking energy: -291.523 Base-Backbone interact. energy: -0.904 local terms energy: -300.915691 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -89.231 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: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -958.778616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.778616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.778616 (E_RNA) where: Base-Base interactions energy: -586.137 where: short stacking energy: -252.310 Base-Backbone interact. energy: 2.161 local terms energy: -266.802841 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -68.631 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -960.898440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.898440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.698440 (E_RNA) where: Base-Base interactions energy: -581.809 where: short stacking energy: -272.827 Base-Backbone interact. energy: -2.174 local terms energy: -270.715469 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -73.830 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -967.855964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.855964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.655964 (E_RNA) where: Base-Base interactions energy: -582.668 where: short stacking energy: -272.230 Base-Backbone interact. energy: -1.930 local terms energy: -277.058187 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -82.825 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -883.387181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.387181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.387181 (E_RNA) where: Base-Base interactions energy: -528.985 where: short stacking energy: -243.667 Base-Backbone interact. energy: 0.098 local terms energy: -246.499918 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -63.517 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: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -786.625659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.625659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.025659 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -187.353 Base-Backbone interact. energy: -0.664 local terms energy: -231.465697 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: -102.600 (S_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: 230 Temperature: 1.200000 Total energy: -722.180640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.180640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.780640 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -182.400 Base-Backbone interact. energy: 0.043 local terms energy: -222.630109 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: -104.400 (S_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: 230 Temperature: 1.250000 Total energy: -706.257637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.257637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257637 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -180.080 Base-Backbone interact. energy: 1.904 local terms energy: -222.733416 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -43.568 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -670.364893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.364893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164893 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.766 local terms energy: -214.310523 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -30.102 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -613.385318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.385318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.985318 (E_RNA) where: Base-Base interactions energy: -335.184 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.286 local terms energy: -173.515022 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: -104.400 (S_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: 231 Temperature: 0.900000 Total energy: -1033.593294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.593294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.593294 (E_RNA) where: Base-Base interactions energy: -619.498 where: short stacking energy: -300.991 Base-Backbone interact. energy: -0.373 local terms energy: -305.721560 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -88.325 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -988.005476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.005476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.005476 (E_RNA) where: Base-Base interactions energy: -600.813 where: short stacking energy: -257.518 Base-Backbone interact. energy: 0.400 local terms energy: -279.592915 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -70.010 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -971.705983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.705983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.705983 (E_RNA) where: Base-Base interactions energy: -579.768 where: short stacking energy: -272.605 Base-Backbone interact. energy: 0.750 local terms energy: -284.688099 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -88.160 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -969.880500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.880500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.680500 (E_RNA) where: Base-Base interactions energy: -579.438 where: short stacking energy: -280.763 Base-Backbone interact. energy: -0.976 local terms energy: -283.266441 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -61.234 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -85.286 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -910.151966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.151966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.951966 (E_RNA) where: Base-Base interactions energy: -543.313 where: short stacking energy: -251.239 Base-Backbone interact. energy: 2.848 local terms energy: -263.486954 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -70.452 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -788.361850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.361850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.961850 (E_RNA) where: Base-Base interactions energy: -448.347 where: short stacking energy: -209.582 Base-Backbone interact. energy: 0.946 local terms energy: -236.560408 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: -104.400 (S_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: 231 Temperature: 1.200000 Total energy: -716.987118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.987118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.787118 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.354 local terms energy: -221.307667 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -45.126 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: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -695.968637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.968637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.968637 (E_RNA) where: Base-Base interactions energy: -373.248 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.596 local terms energy: -214.124403 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -40.962 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -695.361563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.361563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961563 (E_RNA) where: Base-Base interactions energy: -375.854 where: short stacking energy: -170.878 Base-Backbone interact. energy: 0.041 local terms energy: -215.148409 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -45.183 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -599.856169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.856169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.256169 (E_RNA) where: Base-Base interactions energy: -313.391 where: short stacking energy: -142.458 Base-Backbone interact. energy: 3.858 local terms energy: -187.722756 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: -102.600 (S_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: 232 Temperature: 0.900000 Total energy: -1045.486345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.486345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.486345 (E_RNA) where: Base-Base interactions energy: -617.577 where: short stacking energy: -292.736 Base-Backbone interact. energy: -0.233 local terms energy: -319.675720 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -63.685 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -93.445 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -988.460512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.460512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.060512 (E_RNA) where: Base-Base interactions energy: -613.833 where: short stacking energy: -251.640 Base-Backbone interact. energy: 0.662 local terms energy: -270.889385 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: -104.400 (S_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: 232 Temperature: 1.000000 Total energy: -973.812206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.812206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.812206 (E_RNA) where: Base-Base interactions energy: -574.284 where: short stacking energy: -263.403 Base-Backbone interact. energy: -0.500 local terms energy: -291.027674 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -81.032 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -953.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.726154 (E_RNA) where: Base-Base interactions energy: -555.451 where: short stacking energy: -267.166 Base-Backbone interact. energy: -0.801 local terms energy: -292.474296 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -79.475 Dist. restrs. and SS energy: -104.400 (S_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: -899.144280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.144280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.744280 (E_RNA) where: Base-Base interactions energy: -533.044 where: short stacking energy: -261.511 Base-Backbone interact. energy: -0.037 local terms energy: -261.663007 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -78.399 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -766.937973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.937973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.337973 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -205.189 Base-Backbone interact. energy: -0.219 local terms energy: -232.775867 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: -102.600 (S_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: 232 Temperature: 1.200000 Total energy: -726.426682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.426682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.426682 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -185.100 Base-Backbone interact. energy: -1.057 local terms energy: -229.293106 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -689.450902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.450902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450902 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.749 local terms energy: -203.695654 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -28.409 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: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -627.363801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.363801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.163801 (E_RNA) where: Base-Base interactions energy: -338.144 where: short stacking energy: -145.354 Base-Backbone interact. energy: 3.054 local terms energy: -186.073501 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -13.301 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: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -643.689736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.689736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.289736 (E_RNA) where: Base-Base interactions energy: -348.045 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.976 local terms energy: -190.268540 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -38.663 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1026.956321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.956321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.556321 (E_RNA) where: Base-Base interactions energy: -616.911 where: short stacking energy: -291.203 Base-Backbone interact. energy: -1.252 local terms energy: -304.393464 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -986.392163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.392163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.392163 (E_RNA) where: Base-Base interactions energy: -593.681 where: short stacking energy: -268.151 Base-Backbone interact. energy: 0.764 local terms energy: -285.475215 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -53.408 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: -108.000 (S_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: 233 Temperature: 1.000000 Total energy: -967.710510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.710510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.310510 (E_RNA) where: Base-Base interactions energy: -592.667 where: short stacking energy: -246.890 Base-Backbone interact. energy: -1.093 local terms energy: -269.550120 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -39.416 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -953.258200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.258200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.858200 (E_RNA) where: Base-Base interactions energy: -566.593 where: short stacking energy: -256.516 Base-Backbone interact. energy: -1.032 local terms energy: -281.233307 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: -104.400 (S_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: -914.136736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.136736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.936736 (E_RNA) where: Base-Base interactions energy: -538.139 where: short stacking energy: -246.984 Base-Backbone interact. energy: -1.445 local terms energy: -268.352526 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -70.964 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -710.249706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.249706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249706 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -171.547 Base-Backbone interact. energy: -1.144 local terms energy: -226.659034 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -39.110 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: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -763.630202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.630202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.630202 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -206.334 Base-Backbone interact. energy: -0.293 local terms energy: -242.319236 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -58.355 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -662.747190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.747190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347190 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -165.817 Base-Backbone interact. energy: -1.062 local terms energy: -191.554636 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -18.230 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -634.865286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.865286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.665286 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -154.707 Base-Backbone interact. energy: 0.190 local terms energy: -179.384642 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -22.024 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: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -641.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.266415 (E_RNA) where: Base-Base interactions energy: -328.530 where: short stacking energy: -130.927 Base-Backbone interact. energy: -1.728 local terms energy: -207.008293 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: -104.400 (S_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: 234 Temperature: 0.900000 Total energy: -1040.239190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.239190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.239190 (E_RNA) where: Base-Base interactions energy: -621.739 where: short stacking energy: -283.409 Base-Backbone interact. energy: 1.231 local terms energy: -311.731918 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -89.856 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -997.996881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.996881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.996881 (E_RNA) where: Base-Base interactions energy: -594.395 where: short stacking energy: -283.569 Base-Backbone interact. energy: -2.500 local terms energy: -293.102492 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -86.292 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -960.938609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.938609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.938609 (E_RNA) where: Base-Base interactions energy: -596.665 where: short stacking energy: -247.217 Base-Backbone interact. energy: -2.839 local terms energy: -253.435071 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -68.447 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -959.577560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.577560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.977560 (E_RNA) where: Base-Base interactions energy: -575.777 where: short stacking energy: -280.950 Base-Backbone interact. energy: -1.406 local terms energy: -279.794082 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -84.440 Dist. restrs. and SS energy: -102.600 (S_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: -882.032244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.032244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.432244 (E_RNA) where: Base-Base interactions energy: -514.173 where: short stacking energy: -237.353 Base-Backbone interact. energy: -1.347 local terms energy: -263.912587 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -734.890925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.890925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.890925 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -183.995 Base-Backbone interact. energy: 0.350 local terms energy: -228.915821 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -42.362 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -737.901745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.901745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.901745 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -199.854 Base-Backbone interact. energy: 1.194 local terms energy: -232.810745 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -53.854 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -670.631795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.631795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.431795 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.071 local terms energy: -186.487638 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -656.449804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.449804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449804 (E_RNA) where: Base-Base interactions energy: -340.909 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.172 local terms energy: -207.368977 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -616.862104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.862104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.462104 (E_RNA) where: Base-Base interactions energy: -332.407 where: short stacking energy: -147.680 Base-Backbone interact. energy: 0.487 local terms energy: -180.542332 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: -104.400 (S_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: 235 Temperature: 0.900000 Total energy: -1031.653453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.653453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.253453 (E_RNA) where: Base-Base interactions energy: -611.465 where: short stacking energy: -284.745 Base-Backbone interact. energy: -4.119 local terms energy: -311.670096 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -94.628 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -998.721567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.721567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.521567 (E_RNA) where: Base-Base interactions energy: -593.002 where: short stacking energy: -286.293 Base-Backbone interact. energy: -0.930 local terms energy: -298.589212 where: bonds (distance) C4'-P energy: -60.146 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -87.284 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -965.128284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.128284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.728284 (E_RNA) where: Base-Base interactions energy: -594.238 where: short stacking energy: -248.912 Base-Backbone interact. energy: -1.388 local terms energy: -265.102557 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -68.113 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -973.444036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.444036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.444036 (E_RNA) where: Base-Base interactions energy: -574.321 where: short stacking energy: -273.071 Base-Backbone interact. energy: -0.283 local terms energy: -290.839909 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -90.780 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -906.927009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.927009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.727009 (E_RNA) where: Base-Base interactions energy: -533.136 where: short stacking energy: -260.397 Base-Backbone interact. energy: 2.519 local terms energy: -270.109578 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -79.036 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -737.866930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.866930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.666930 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -173.947 Base-Backbone interact. energy: 0.161 local terms energy: -229.926376 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -44.174 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -707.740647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.740647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540647 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.445 local terms energy: -219.227664 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: -106.200 (S_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: 235 Temperature: 1.250000 Total energy: -676.261218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.261218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.661218 (E_RNA) where: Base-Base interactions energy: -366.379 where: short stacking energy: -156.972 Base-Backbone interact. energy: -1.713 local terms energy: -205.569563 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: -102.600 (S_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: 235 Temperature: 1.300000 Total energy: -622.019393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.019393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.419393 (E_RNA) where: Base-Base interactions energy: -339.825 where: short stacking energy: -150.446 Base-Backbone interact. energy: -1.535 local terms energy: -178.059461 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -650.363056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.363056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.163056 (E_RNA) where: Base-Base interactions energy: -354.140 where: short stacking energy: -158.315 Base-Backbone interact. energy: 2.151 local terms energy: -192.174154 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -37.152 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1023.712185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.712185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.712185 (E_RNA) where: Base-Base interactions energy: -613.923 where: short stacking energy: -279.680 Base-Backbone interact. energy: 0.192 local terms energy: -301.981409 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -82.533 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -989.788935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.788935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.388935 (E_RNA) where: Base-Base interactions energy: -591.786 where: short stacking energy: -260.462 Base-Backbone interact. energy: -2.385 local terms energy: -291.217780 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -82.738 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -987.878800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.878800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.678800 (E_RNA) where: Base-Base interactions energy: -589.794 where: short stacking energy: -278.243 Base-Backbone interact. energy: -0.669 local terms energy: -291.215970 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -86.262 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -947.556881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.556881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.556881 (E_RNA) where: Base-Base interactions energy: -580.312 where: short stacking energy: -228.200 Base-Backbone interact. energy: 3.967 local terms energy: -263.212417 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -64.099 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -888.072378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.072378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.872378 (E_RNA) where: Base-Base interactions energy: -518.351 where: short stacking energy: -252.273 Base-Backbone interact. energy: -0.191 local terms energy: -263.330428 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -77.089 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -712.596359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.596359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.996359 (E_RNA) where: Base-Base interactions energy: -377.366 where: short stacking energy: -185.860 Base-Backbone interact. energy: -1.151 local terms energy: -231.479373 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: -102.600 (S_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: 236 Temperature: 1.200000 Total energy: -688.007402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.007402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607402 (E_RNA) where: Base-Base interactions energy: -380.010 where: short stacking energy: -169.837 Base-Backbone interact. energy: -1.387 local terms energy: -202.210383 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -40.337 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: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -701.341428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.341428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941428 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -185.123 Base-Backbone interact. energy: 2.119 local terms energy: -203.966034 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -47.828 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: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -660.191669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.191669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.191669 (E_RNA) where: Base-Base interactions energy: -358.660 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.581 local terms energy: -192.950805 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -35.017 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -609.461097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.461097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861097 (E_RNA) where: Base-Base interactions energy: -326.364 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.473 local terms energy: -189.024150 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -30.673 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1031.979262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.979262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.979262 (E_RNA) where: Base-Base interactions energy: -618.099 where: short stacking energy: -295.166 Base-Backbone interact. energy: -0.825 local terms energy: -305.055719 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -89.108 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -990.363585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.363585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.163585 (E_RNA) where: Base-Base interactions energy: -594.326 where: short stacking energy: -289.438 Base-Backbone interact. energy: -0.494 local terms energy: -289.343781 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -84.093 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -974.478083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.478083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.478083 (E_RNA) where: Base-Base interactions energy: -585.169 where: short stacking energy: -281.890 Base-Backbone interact. energy: -1.773 local terms energy: -279.535672 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -926.570477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.570477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.370477 (E_RNA) where: Base-Base interactions energy: -560.948 where: short stacking energy: -223.166 Base-Backbone interact. energy: -0.989 local terms energy: -258.433614 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -39.752 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: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -917.405778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.405778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.405778 (E_RNA) where: Base-Base interactions energy: -548.625 where: short stacking energy: -260.151 Base-Backbone interact. energy: -0.092 local terms energy: -260.688551 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -76.400 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -745.167514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.167514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.567514 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -195.291 Base-Backbone interact. energy: -0.687 local terms energy: -218.841610 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -715.526314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.526314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526314 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -184.783 Base-Backbone interact. energy: -0.658 local terms energy: -220.645600 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -25.513 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -731.479108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.479108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.079108 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -181.284 Base-Backbone interact. energy: 1.064 local terms energy: -237.624851 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -47.513 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -674.590593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.590593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190593 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -159.152 Base-Backbone interact. energy: 1.270 local terms energy: -207.324852 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: -104.400 (S_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: 237 Temperature: 1.350000 Total energy: -649.049596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.049596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.049596 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.476 local terms energy: -179.362689 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -25.052 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: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1030.877013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.877013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.877013 (E_RNA) where: Base-Base interactions energy: -614.732 where: short stacking energy: -291.591 Base-Backbone interact. energy: 0.415 local terms energy: -308.559867 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -91.032 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -994.590146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.590146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.390146 (E_RNA) where: Base-Base interactions energy: -586.241 where: short stacking energy: -273.955 Base-Backbone interact. energy: 0.165 local terms energy: -302.313755 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -82.524 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -946.762807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.762807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.362807 (E_RNA) where: Base-Base interactions energy: -551.719 where: short stacking energy: -264.484 Base-Backbone interact. energy: -1.587 local terms energy: -289.056294 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -74.793 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -944.704214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.704214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.504214 (E_RNA) where: Base-Base interactions energy: -571.154 where: short stacking energy: -248.581 Base-Backbone interact. energy: -0.435 local terms energy: -266.915453 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -71.560 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: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -923.722739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.722739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.322739 (E_RNA) where: Base-Base interactions energy: -538.963 where: short stacking energy: -257.301 Base-Backbone interact. energy: 0.622 local terms energy: -280.982402 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -80.651 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -742.783576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.783576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.583576 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -196.235 Base-Backbone interact. energy: -0.655 local terms energy: -230.750968 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -723.907935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.907935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.907935 (E_RNA) where: Base-Base interactions energy: -374.091 where: short stacking energy: -181.687 Base-Backbone interact. energy: -1.431 local terms energy: -240.385583 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -44.687 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -688.617616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.617616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.417616 (E_RNA) where: Base-Base interactions energy: -357.294 where: short stacking energy: -160.872 Base-Backbone interact. energy: -1.995 local terms energy: -223.128567 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -40.095 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -679.126849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.126849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726849 (E_RNA) where: Base-Base interactions energy: -374.350 where: short stacking energy: -169.337 Base-Backbone interact. energy: 2.615 local terms energy: -202.992525 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: -104.400 (S_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: -624.057705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.057705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.857705 (E_RNA) where: Base-Base interactions energy: -322.155 where: short stacking energy: -127.089 Base-Backbone interact. energy: 1.866 local terms energy: -197.569199 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: -106.200 (S_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: 239 Temperature: 0.900000 Total energy: -1026.525304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.525304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.125304 (E_RNA) where: Base-Base interactions energy: -618.863 where: short stacking energy: -297.033 Base-Backbone interact. energy: -0.030 local terms energy: -303.232626 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -93.170 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -995.848837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.848837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.648837 (E_RNA) where: Base-Base interactions energy: -595.811 where: short stacking energy: -280.866 Base-Backbone interact. energy: -0.340 local terms energy: -293.497796 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -89.263 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -959.411901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.411901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.411901 (E_RNA) where: Base-Base interactions energy: -575.568 where: short stacking energy: -273.024 Base-Backbone interact. energy: -0.629 local terms energy: -275.215285 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -83.848 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -952.693171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.693171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.493171 (E_RNA) where: Base-Base interactions energy: -585.834 where: short stacking energy: -242.187 Base-Backbone interact. energy: -0.426 local terms energy: -260.234041 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -71.062 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -919.180751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.180751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.180751 (E_RNA) where: Base-Base interactions energy: -556.839 where: short stacking energy: -266.397 Base-Backbone interact. energy: 1.802 local terms energy: -256.144468 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -81.050 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -735.920038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.920038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.920038 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -209.299 Base-Backbone interact. energy: -1.311 local terms energy: -214.207811 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -54.713 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: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -733.304020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.304020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.304020 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.417 local terms energy: -234.984580 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -39.610 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -712.217114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.217114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217114 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -195.896 Base-Backbone interact. energy: -0.388 local terms energy: -208.391340 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -684.854129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.854129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054129 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -172.221 Base-Backbone interact. energy: 0.181 local terms energy: -220.053971 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -49.310 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: 239 Temperature: 1.350000 Total energy: -624.912757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.912757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.912757 (E_RNA) where: Base-Base interactions energy: -314.160 where: short stacking energy: -140.108 Base-Backbone interact. energy: 1.593 local terms energy: -204.345706 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: -108.000 (S_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: 240 Temperature: 0.900000 Total energy: -1019.259758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.259758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.259758 (E_RNA) where: Base-Base interactions energy: -597.675 where: short stacking energy: -271.548 Base-Backbone interact. energy: -0.759 local terms energy: -312.826470 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -67.544 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -82.310 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -994.433900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.433900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.233900 (E_RNA) where: Base-Base interactions energy: -583.399 where: short stacking energy: -275.869 Base-Backbone interact. energy: -0.749 local terms energy: -304.085373 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -70.100 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -81.871 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -981.887412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.887412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.887412 (E_RNA) where: Base-Base interactions energy: -582.150 where: short stacking energy: -273.503 Base-Backbone interact. energy: -0.544 local terms energy: -291.193951 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -82.846 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -961.085556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.085556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.085556 (E_RNA) where: Base-Base interactions energy: -586.956 where: short stacking energy: -242.756 Base-Backbone interact. energy: -1.726 local terms energy: -264.403375 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -64.282 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -947.529030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.529030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.329030 (E_RNA) where: Base-Base interactions energy: -551.122 where: short stacking energy: -268.286 Base-Backbone interact. energy: -0.348 local terms energy: -289.859798 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -82.704 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -783.242621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.242621 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -182.892 Base-Backbone interact. energy: -0.332 local terms energy: -247.925984 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -56.162 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -724.135970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.135970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.935970 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -209.761 Base-Backbone interact. energy: 0.994 local terms energy: -206.382642 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -43.998 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -679.706404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.706404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.506404 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -163.519 Base-Backbone interact. energy: 1.575 local terms energy: -207.393790 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -671.536686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936686 (E_RNA) where: Base-Base interactions energy: -353.066 where: short stacking energy: -159.609 Base-Backbone interact. energy: -1.215 local terms energy: -214.655883 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: -102.600 (S_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: 240 Temperature: 1.350000 Total energy: -659.804187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.804187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604187 (E_RNA) where: Base-Base interactions energy: -361.047 where: short stacking energy: -157.712 Base-Backbone interact. energy: 0.740 local terms energy: -193.297395 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -35.850 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1034.789740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.789740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.589740 (E_RNA) where: Base-Base interactions energy: -621.949 where: short stacking energy: -302.780 Base-Backbone interact. energy: 1.684 local terms energy: -308.324237 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -992.350448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.350448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.350448 (E_RNA) where: Base-Base interactions energy: -589.603 where: short stacking energy: -271.908 Base-Backbone interact. energy: -1.641 local terms energy: -293.106540 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -89.373 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -986.680556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.680556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.680556 (E_RNA) where: Base-Base interactions energy: -575.924 where: short stacking energy: -277.798 Base-Backbone interact. energy: -0.337 local terms energy: -302.419873 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -83.664 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -941.117147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.117147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.717147 (E_RNA) where: Base-Base interactions energy: -583.615 where: short stacking energy: -232.357 Base-Backbone interact. energy: -1.198 local terms energy: -251.903837 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: -104.400 (S_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: 241 Temperature: 1.100000 Total energy: -917.653118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.653118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.653118 (E_RNA) where: Base-Base interactions energy: -550.975 where: short stacking energy: -271.671 Base-Backbone interact. energy: -0.182 local terms energy: -258.496334 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -83.408 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: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -779.695309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.695309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.895309 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -217.652 Base-Backbone interact. energy: 0.721 local terms energy: -234.134753 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -55.142 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -736.539501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.539501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.939501 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -188.567 Base-Backbone interact. energy: -0.309 local terms energy: -218.122050 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -53.464 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -701.967714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.967714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567714 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -184.578 Base-Backbone interact. energy: -1.240 local terms energy: -211.979065 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: -104.400 (S_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: 241 Temperature: 1.300000 Total energy: -670.814401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.814401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414401 (E_RNA) where: Base-Base interactions energy: -368.050 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.578 local terms energy: -197.786012 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -45.949 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -649.794375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.794375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594375 (E_RNA) where: Base-Base interactions energy: -352.211 where: short stacking energy: -154.979 Base-Backbone interact. energy: 6.243 local terms energy: -197.627128 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -25.107 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: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1009.318112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.318112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.318112 (E_RNA) where: Base-Base interactions energy: -604.638 where: short stacking energy: -280.967 Base-Backbone interact. energy: -0.257 local terms energy: -296.422260 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -85.218 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1002.434251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.434251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.234251 (E_RNA) where: Base-Base interactions energy: -590.902 where: short stacking energy: -287.652 Base-Backbone interact. energy: -0.997 local terms energy: -304.334663 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -46.186 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: -106.200 (S_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: 242 Temperature: 1.000000 Total energy: -978.300179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.300179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.300179 (E_RNA) where: Base-Base interactions energy: -594.123 where: short stacking energy: -235.758 Base-Backbone interact. energy: -0.947 local terms energy: -275.230554 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -66.643 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: 242 Temperature: 1.050000 Total energy: -960.993405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.993405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.993405 (E_RNA) where: Base-Base interactions energy: -569.590 where: short stacking energy: -257.948 Base-Backbone interact. energy: -0.208 local terms energy: -283.196256 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -82.569 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -908.242241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.242241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.042241 (E_RNA) where: Base-Base interactions energy: -523.999 where: short stacking energy: -250.193 Base-Backbone interact. energy: -0.132 local terms energy: -277.910531 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -74.378 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: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -759.919757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.919757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.719757 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -200.092 Base-Backbone interact. energy: 0.258 local terms energy: -235.147414 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -51.355 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -739.711867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.711867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.311867 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -197.760 Base-Backbone interact. energy: 0.607 local terms energy: -216.938692 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -40.653 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -691.954940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.954940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554940 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -177.905 Base-Backbone interact. energy: -0.226 local terms energy: -194.639561 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -645.290733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.290733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.090733 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.723 local terms energy: -182.666121 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -29.109 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -644.645678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.645678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.645678 (E_RNA) where: Base-Base interactions energy: -369.495 where: short stacking energy: -162.701 Base-Backbone interact. energy: 1.545 local terms energy: -168.695562 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1034.905487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.905487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.705487 (E_RNA) where: Base-Base interactions energy: -619.068 where: short stacking energy: -290.234 Base-Backbone interact. energy: -0.038 local terms energy: -309.599361 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -88.955 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -983.208778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.208778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.008778 (E_RNA) where: Base-Base interactions energy: -581.803 where: short stacking energy: -275.680 Base-Backbone interact. energy: -1.251 local terms energy: -293.954901 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -41.192 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -963.864901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.864901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.664901 (E_RNA) where: Base-Base interactions energy: -600.013 where: short stacking energy: -231.594 Base-Backbone interact. energy: 2.750 local terms energy: -260.401561 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -70.081 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -949.566034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.566034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.366034 (E_RNA) where: Base-Base interactions energy: -566.247 where: short stacking energy: -273.673 Base-Backbone interact. energy: -0.520 local terms energy: -276.599093 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -82.565 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -953.923223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.923223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.323223 (E_RNA) where: Base-Base interactions energy: -568.820 where: short stacking energy: -272.545 Base-Backbone interact. energy: -1.269 local terms energy: -281.234483 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -748.833899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.833899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.833899 (E_RNA) where: Base-Base interactions energy: -405.532 where: short stacking energy: -200.849 Base-Backbone interact. energy: 0.171 local terms energy: -235.472575 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -52.886 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -725.073263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.073263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.073263 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -185.732 Base-Backbone interact. energy: -0.700 local terms energy: -214.006887 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -43.710 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -704.010545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.010545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.610545 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -179.598 Base-Backbone interact. energy: -0.779 local terms energy: -206.708620 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -37.221 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -647.314544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.314544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714544 (E_RNA) where: Base-Base interactions energy: -358.015 where: short stacking energy: -151.706 Base-Backbone interact. energy: 6.522 local terms energy: -193.221650 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: -102.600 (S_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: 243 Temperature: 1.350000 Total energy: -610.108387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.108387 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -133.595 Base-Backbone interact. energy: 0.461 local terms energy: -175.768568 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -14.412 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: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1025.265689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.265689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.065689 (E_RNA) where: Base-Base interactions energy: -609.437 where: short stacking energy: -285.280 Base-Backbone interact. energy: -0.714 local terms energy: -308.913891 where: bonds (distance) C4'-P energy: -66.714 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -86.020 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: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1001.780882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.780882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.780882 (E_RNA) where: Base-Base interactions energy: -590.824 where: short stacking energy: -277.112 Base-Backbone interact. energy: -1.535 local terms energy: -301.421882 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -84.823 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -963.032158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.032158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.032158 (E_RNA) where: Base-Base interactions energy: -580.714 where: short stacking energy: -276.860 Base-Backbone interact. energy: -0.500 local terms energy: -273.818010 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: -108.000 (S_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: 244 Temperature: 1.050000 Total energy: -943.015148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.015148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.015148 (E_RNA) where: Base-Base interactions energy: -578.505 where: short stacking energy: -236.515 Base-Backbone interact. energy: -1.964 local terms energy: -254.546720 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -57.726 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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -906.044931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.044931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.444931 (E_RNA) where: Base-Base interactions energy: -549.313 where: short stacking energy: -243.303 Base-Backbone interact. energy: 0.471 local terms energy: -254.602137 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: -102.600 (S_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: 244 Temperature: 1.150000 Total energy: -765.856216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.856216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.656216 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -211.541 Base-Backbone interact. energy: -0.595 local terms energy: -232.419736 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -63.612 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -752.510877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.510877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.510877 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -193.909 Base-Backbone interact. energy: -2.680 local terms energy: -228.456235 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -46.433 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -702.569328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.569328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969328 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -178.454 Base-Backbone interact. energy: -0.387 local terms energy: -230.466293 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: -102.600 (S_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: 244 Temperature: 1.300000 Total energy: -645.539657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.539657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139657 (E_RNA) where: Base-Base interactions energy: -343.156 where: short stacking energy: -132.099 Base-Backbone interact. energy: -2.254 local terms energy: -195.729754 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: -104.400 (S_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: 244 Temperature: 1.350000 Total energy: -643.318822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.318822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.118822 (E_RNA) where: Base-Base interactions energy: -347.292 where: short stacking energy: -149.175 Base-Backbone interact. energy: 1.291 local terms energy: -191.118313 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -22.232 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1004.507809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.507809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.307809 (E_RNA) where: Base-Base interactions energy: -608.334 where: short stacking energy: -268.169 Base-Backbone interact. energy: -1.163 local terms energy: -288.810089 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -86.337 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1007.252585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.252585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.852585 (E_RNA) where: Base-Base interactions energy: -597.204 where: short stacking energy: -274.189 Base-Backbone interact. energy: -0.075 local terms energy: -305.573651 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -84.185 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -955.195779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.195779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.195779 (E_RNA) where: Base-Base interactions energy: -580.813 where: short stacking energy: -267.572 Base-Backbone interact. energy: -0.515 local terms energy: -265.868088 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -79.375 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -950.400517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.400517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.400517 (E_RNA) where: Base-Base interactions energy: -574.159 where: short stacking energy: -236.596 Base-Backbone interact. energy: -0.975 local terms energy: -267.266647 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -42.490 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -894.650283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.650283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.450283 (E_RNA) where: Base-Base interactions energy: -522.764 where: short stacking energy: -240.866 Base-Backbone interact. energy: 0.601 local terms energy: -266.287239 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -69.016 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -787.573018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.573018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.373018 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -199.618 Base-Backbone interact. energy: -0.630 local terms energy: -248.520980 where: bonds (distance) C4'-P energy: -59.101 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -50.899 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -734.446526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.446526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.246526 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -186.814 Base-Backbone interact. energy: -0.622 local terms energy: -233.770106 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -45.141 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: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -669.412209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.412209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.412209 (E_RNA) where: Base-Base interactions energy: -348.822 where: short stacking energy: -149.846 Base-Backbone interact. energy: -1.571 local terms energy: -211.020015 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -42.117 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -653.102792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.102792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.902792 (E_RNA) where: Base-Base interactions energy: -354.982 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.378 local terms energy: -191.542997 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -33.848 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -630.203481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.203481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.003481 (E_RNA) where: Base-Base interactions energy: -343.510 where: short stacking energy: -135.070 Base-Backbone interact. energy: 1.600 local terms energy: -182.093801 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -22.382 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: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1028.519949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.519949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.519949 (E_RNA) where: Base-Base interactions energy: -617.248 where: short stacking energy: -300.612 Base-Backbone interact. energy: 0.130 local terms energy: -303.401794 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -91.081 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -989.916011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.916011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.916011 (E_RNA) where: Base-Base interactions energy: -589.275 where: short stacking energy: -281.216 Base-Backbone interact. energy: -0.446 local terms energy: -292.194868 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -87.253 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: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -954.258650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.258650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.258650 (E_RNA) where: Base-Base interactions energy: -587.118 where: short stacking energy: -267.192 Base-Backbone interact. energy: -1.095 local terms energy: -258.045720 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -80.865 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -941.661260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.661260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.661260 (E_RNA) where: Base-Base interactions energy: -575.825 where: short stacking energy: -240.909 Base-Backbone interact. energy: -0.113 local terms energy: -257.723061 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -64.696 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -921.670919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.670919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.470919 (E_RNA) where: Base-Base interactions energy: -551.234 where: short stacking energy: -252.409 Base-Backbone interact. energy: -0.662 local terms energy: -263.574311 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -75.329 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -772.979809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.979809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.979809 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -201.733 Base-Backbone interact. energy: -0.835 local terms energy: -232.024464 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -59.274 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -742.254697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.254697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.854697 (E_RNA) where: Base-Base interactions energy: -408.574 where: short stacking energy: -188.154 Base-Backbone interact. energy: -0.979 local terms energy: -228.302034 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -47.806 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -692.390819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.390819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390819 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -166.280 Base-Backbone interact. energy: 3.647 local terms energy: -221.420838 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -38.676 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -647.220632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.220632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820632 (E_RNA) where: Base-Base interactions energy: -355.780 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.075 local terms energy: -186.965865 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -667.199123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.199123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199123 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.233 local terms energy: -194.962846 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -40.028 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1035.033345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.033345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.033345 (E_RNA) where: Base-Base interactions energy: -613.113 where: short stacking energy: -294.179 Base-Backbone interact. energy: 1.355 local terms energy: -315.275150 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -89.923 Dist. restrs. and SS energy: -108.000 (S_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: 247 Temperature: 0.950000 Total energy: -1015.302052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.302052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.102052 (E_RNA) where: Base-Base interactions energy: -604.343 where: short stacking energy: -292.052 Base-Backbone interact. energy: -2.384 local terms energy: -302.374909 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -41.845 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -941.000714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.000714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.800714 (E_RNA) where: Base-Base interactions energy: -553.083 where: short stacking energy: -262.303 Base-Backbone interact. energy: 0.042 local terms energy: -281.759809 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -74.564 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -964.026505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.026505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.026505 (E_RNA) where: Base-Base interactions energy: -602.877 where: short stacking energy: -239.852 Base-Backbone interact. energy: -0.820 local terms energy: -252.329290 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -897.077166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.077166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.877166 (E_RNA) where: Base-Base interactions energy: -536.474 where: short stacking energy: -243.370 Base-Backbone interact. energy: -0.161 local terms energy: -254.241631 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -77.390 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -779.866465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.866465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.666465 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -207.722 Base-Backbone interact. energy: -1.180 local terms energy: -243.096092 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -51.464 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -739.803345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.803345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.803345 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -199.979 Base-Backbone interact. energy: 0.430 local terms energy: -213.226885 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: -108.000 (S_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: 247 Temperature: 1.250000 Total energy: -700.096978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.096978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096978 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -181.790 Base-Backbone interact. energy: -1.457 local terms energy: -201.464329 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -29.057 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -609.019077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.019077 (E_RNA) where: Base-Base interactions energy: -326.083 where: short stacking energy: -141.088 Base-Backbone interact. energy: 7.990 local terms energy: -182.926751 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -19.286 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -614.583162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.583162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.783162 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -128.613 Base-Backbone interact. energy: -0.205 local terms energy: -191.883644 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1019.999926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.999926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.599926 (E_RNA) where: Base-Base interactions energy: -618.016 where: short stacking energy: -297.393 Base-Backbone interact. energy: 0.188 local terms energy: -297.771825 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -84.881 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1016.851599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.851599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.851599 (E_RNA) where: Base-Base interactions energy: -606.291 where: short stacking energy: -282.727 Base-Backbone interact. energy: -0.577 local terms energy: -301.983316 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -86.691 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -965.691055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.691055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.691055 (E_RNA) where: Base-Base interactions energy: -560.024 where: short stacking energy: -271.247 Base-Backbone interact. energy: -0.593 local terms energy: -297.074085 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -88.953 Dist. restrs. and SS energy: -108.000 (S_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: 248 Temperature: 1.050000 Total energy: -935.198344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.198344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.798344 (E_RNA) where: Base-Base interactions energy: -573.132 where: short stacking energy: -221.001 Base-Backbone interact. energy: -0.221 local terms energy: -257.445609 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -60.611 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -902.885523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.885523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.485523 (E_RNA) where: Base-Base interactions energy: -532.714 where: short stacking energy: -251.242 Base-Backbone interact. energy: -0.557 local terms energy: -265.214971 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -77.645 Dist. restrs. and SS energy: -104.400 (S_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: 248 Temperature: 1.150000 Total energy: -779.119252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.119252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.919252 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -196.659 Base-Backbone interact. energy: -0.225 local terms energy: -248.885144 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -54.722 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: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -705.699681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.699681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499681 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -168.716 Base-Backbone interact. energy: 0.694 local terms energy: -205.686536 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -35.350 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -719.015753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.015753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.615753 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.590 local terms energy: -232.645588 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -50.579 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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -654.329488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.329488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729488 (E_RNA) where: Base-Base interactions energy: -360.062 where: short stacking energy: -155.154 Base-Backbone interact. energy: 0.724 local terms energy: -192.391972 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -648.653605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.653605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653605 (E_RNA) where: Base-Base interactions energy: -365.017 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.449 local terms energy: -175.187063 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: -108.000 (S_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: 249 Temperature: 0.900000 Total energy: -1026.647919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.647919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.647919 (E_RNA) where: Base-Base interactions energy: -611.170 where: short stacking energy: -293.967 Base-Backbone interact. energy: -1.041 local terms energy: -306.437190 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -89.891 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1012.035706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.035706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.035706 (E_RNA) where: Base-Base interactions energy: -600.709 where: short stacking energy: -284.050 Base-Backbone interact. energy: -0.932 local terms energy: -302.394319 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -88.537 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -963.485254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.485254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.485254 (E_RNA) where: Base-Base interactions energy: -566.121 where: short stacking energy: -269.544 Base-Backbone interact. energy: -0.775 local terms energy: -288.589029 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -82.933 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -901.945597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.945597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.945597 (E_RNA) where: Base-Base interactions energy: -524.104 where: short stacking energy: -242.988 Base-Backbone interact. energy: -1.021 local terms energy: -268.821446 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -70.307 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -929.212114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.212114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.812114 (E_RNA) where: Base-Base interactions energy: -568.502 where: short stacking energy: -213.741 Base-Backbone interact. energy: -0.503 local terms energy: -255.807833 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -59.425 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -813.155817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.155817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.955817 (E_RNA) where: Base-Base interactions energy: -454.705 where: short stacking energy: -223.505 Base-Backbone interact. energy: -1.872 local terms energy: -250.379131 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -59.904 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -724.022216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.022216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.022216 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -172.369 Base-Backbone interact. energy: 1.986 local terms energy: -222.788820 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -29.912 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -699.324872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.324872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924872 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.479 local terms energy: -202.562322 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -655.403578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.403578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.003578 (E_RNA) where: Base-Base interactions energy: -363.381 where: short stacking energy: -160.380 Base-Backbone interact. energy: 1.084 local terms energy: -188.706724 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -29.500 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: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -672.083118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.083118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.083118 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -144.203 Base-Backbone interact. energy: 0.097 local terms energy: -196.532020 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -26.353 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1024.908261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.908261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.908261 (E_RNA) where: Base-Base interactions energy: -600.894 where: short stacking energy: -291.848 Base-Backbone interact. energy: -0.824 local terms energy: -315.190913 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -87.714 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1005.316991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.316991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.316991 (E_RNA) where: Base-Base interactions energy: -608.528 where: short stacking energy: -294.968 Base-Backbone interact. energy: -0.310 local terms energy: -288.479217 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -64.432 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -85.323 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -975.110121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.110121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.710121 (E_RNA) where: Base-Base interactions energy: -585.135 where: short stacking energy: -282.174 Base-Backbone interact. energy: -0.533 local terms energy: -285.041789 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -87.858 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: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -922.355711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.355711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.155711 (E_RNA) where: Base-Base interactions energy: -541.850 where: short stacking energy: -258.384 Base-Backbone interact. energy: -0.715 local terms energy: -273.591342 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -80.279 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -932.184326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.184326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.984326 (E_RNA) where: Base-Base interactions energy: -569.833 where: short stacking energy: -214.653 Base-Backbone interact. energy: -0.973 local terms energy: -255.178667 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -59.794 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -816.492218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.692218 (E_RNA) where: Base-Base interactions energy: -457.133 where: short stacking energy: -201.685 Base-Backbone interact. energy: -0.760 local terms energy: -257.798887 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -56.580 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -708.093226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.093226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093226 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.115 local terms energy: -209.659528 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -37.288 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -698.803643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.803643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803643 (E_RNA) where: Base-Base interactions energy: -374.079 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.383 local terms energy: -216.342299 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -38.012 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: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -626.555376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.555376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955376 (E_RNA) where: Base-Base interactions energy: -343.281 where: short stacking energy: -132.368 Base-Backbone interact. energy: 1.712 local terms energy: -182.386468 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -640.814433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.814433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.814433 (E_RNA) where: Base-Base interactions energy: -355.242 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.367 local terms energy: -177.205892 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -23.489 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1014.534050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.334050 (E_RNA) where: Base-Base interactions energy: -598.015 where: short stacking energy: -288.559 Base-Backbone interact. energy: -1.391 local terms energy: -308.927535 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -87.917 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -992.533172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.533172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.533172 (E_RNA) where: Base-Base interactions energy: -584.443 where: short stacking energy: -271.094 Base-Backbone interact. energy: 0.019 local terms energy: -300.109402 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -82.862 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -953.355397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.355397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.355397 (E_RNA) where: Base-Base interactions energy: -563.437 where: short stacking energy: -270.511 Base-Backbone interact. energy: -0.696 local terms energy: -281.222933 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -78.801 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: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -951.894543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.894543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.294543 (E_RNA) where: Base-Base interactions energy: -584.970 where: short stacking energy: -225.041 Base-Backbone interact. energy: -1.944 local terms energy: -262.380911 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -59.999 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -889.216828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.216828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.216828 (E_RNA) where: Base-Base interactions energy: -527.445 where: short stacking energy: -239.095 Base-Backbone interact. energy: -1.070 local terms energy: -252.701639 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -69.711 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: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -784.759557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.759557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.959557 (E_RNA) where: Base-Base interactions energy: -451.095 where: short stacking energy: -218.843 Base-Backbone interact. energy: -0.964 local terms energy: -231.900724 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -60.394 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -681.890988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.890988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690988 (E_RNA) where: Base-Base interactions energy: -385.664 where: short stacking energy: -171.410 Base-Backbone interact. energy: -1.575 local terms energy: -188.452019 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -641.878589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.878589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.478589 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -149.357 Base-Backbone interact. energy: 0.608 local terms energy: -179.515329 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -27.398 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: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -708.136316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.136316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736316 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -186.408 Base-Backbone interact. energy: -1.335 local terms energy: -205.660957 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -656.888532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.888532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.288532 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -158.580 Base-Backbone interact. energy: -1.248 local terms energy: -188.349731 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -23.039 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1018.172272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.172272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.972272 (E_RNA) where: Base-Base interactions energy: -616.129 where: short stacking energy: -292.837 Base-Backbone interact. energy: -0.943 local terms energy: -294.899630 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -83.366 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -987.333288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.333288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.333288 (E_RNA) where: Base-Base interactions energy: -589.583 where: short stacking energy: -296.263 Base-Backbone interact. energy: -0.047 local terms energy: -289.703124 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -64.850 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -85.888 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -960.880938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.880938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.880938 (E_RNA) where: Base-Base interactions energy: -562.171 where: short stacking energy: -264.776 Base-Backbone interact. energy: -0.010 local terms energy: -290.700047 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -76.583 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -949.611224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.611224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.611224 (E_RNA) where: Base-Base interactions energy: -575.080 where: short stacking energy: -228.902 Base-Backbone interact. energy: -0.344 local terms energy: -266.187224 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -55.674 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -893.806156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.806156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.806156 (E_RNA) where: Base-Base interactions energy: -534.677 where: short stacking energy: -253.726 Base-Backbone interact. energy: -1.557 local terms energy: -249.571448 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -71.371 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -782.809745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.809745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.209745 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -213.186 Base-Backbone interact. energy: 0.948 local terms energy: -249.501577 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: -102.600 (S_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: 252 Temperature: 1.200000 Total energy: -705.438935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.438935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238935 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -165.252 Base-Backbone interact. energy: 0.273 local terms energy: -203.741249 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -32.915 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -670.379836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.379836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.379836 (E_RNA) where: Base-Base interactions energy: -348.984 where: short stacking energy: -139.137 Base-Backbone interact. energy: 0.716 local terms energy: -214.111835 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -28.792 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: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -683.274004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.274004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074004 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -182.836 Base-Backbone interact. energy: 3.960 local terms energy: -206.130484 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -36.247 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -664.848458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.848458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848458 (E_RNA) where: Base-Base interactions energy: -371.960 where: short stacking energy: -175.287 Base-Backbone interact. energy: 2.550 local terms energy: -187.439154 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -28.601 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1009.895247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.895247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.895247 (E_RNA) where: Base-Base interactions energy: -599.543 where: short stacking energy: -280.065 Base-Backbone interact. energy: -0.107 local terms energy: -302.245534 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -83.011 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -992.041725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.041725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.041725 (E_RNA) where: Base-Base interactions energy: -586.826 where: short stacking energy: -285.554 Base-Backbone interact. energy: -0.582 local terms energy: -296.633541 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -84.038 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: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -989.240701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.240701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.040701 (E_RNA) where: Base-Base interactions energy: -577.738 where: short stacking energy: -264.671 Base-Backbone interact. energy: -0.533 local terms energy: -304.769980 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -67.667 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -81.353 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -950.569641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.569641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.569641 (E_RNA) where: Base-Base interactions energy: -566.242 where: short stacking energy: -254.297 Base-Backbone interact. energy: -0.876 local terms energy: -275.451648 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -78.672 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -918.658005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.658005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.458005 (E_RNA) where: Base-Base interactions energy: -566.469 where: short stacking energy: -223.447 Base-Backbone interact. energy: 1.638 local terms energy: -247.626552 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -61.232 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -780.661945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.661945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.661945 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -205.030 Base-Backbone interact. energy: -0.332 local terms energy: -243.185703 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -60.127 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: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -700.640378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.640378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640378 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -171.684 Base-Backbone interact. energy: -1.214 local terms energy: -195.020348 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -37.100 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: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -662.754886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.754886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954886 (E_RNA) where: Base-Base interactions energy: -347.021 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.445 local terms energy: -214.489097 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.852 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -636.576465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.576465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576465 (E_RNA) where: Base-Base interactions energy: -335.016 where: short stacking energy: -135.365 Base-Backbone interact. energy: 0.490 local terms energy: -194.050693 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -23.941 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -668.680166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.680166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.480166 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -162.792 Base-Backbone interact. energy: 3.556 local terms energy: -199.541295 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -27.361 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1027.954816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.954816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.754816 (E_RNA) where: Base-Base interactions energy: -604.968 where: short stacking energy: -298.185 Base-Backbone interact. energy: -0.969 local terms energy: -315.818188 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -61.067 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -89.806 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -987.634674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.634674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.634674 (E_RNA) where: Base-Base interactions energy: -595.520 where: short stacking energy: -277.001 Base-Backbone interact. energy: 1.467 local terms energy: -285.581919 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -78.720 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -982.858023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.858023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.858023 (E_RNA) where: Base-Base interactions energy: -590.705 where: short stacking energy: -278.534 Base-Backbone interact. energy: -0.922 local terms energy: -283.231209 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -86.323 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -924.961361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.961361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.761361 (E_RNA) where: Base-Base interactions energy: -546.058 where: short stacking energy: -260.813 Base-Backbone interact. energy: 0.349 local terms energy: -273.052183 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -64.058 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -892.601921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.601921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.601921 (E_RNA) where: Base-Base interactions energy: -542.745 where: short stacking energy: -214.314 Base-Backbone interact. energy: 1.027 local terms energy: -242.883815 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: -108.000 (S_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: 254 Temperature: 1.150000 Total energy: -782.123215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.123215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.723215 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -213.143 Base-Backbone interact. energy: 0.698 local terms energy: -262.551380 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: -104.400 (S_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: 254 Temperature: 1.200000 Total energy: -687.360624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.360624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.960624 (E_RNA) where: Base-Base interactions energy: -375.582 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.735 local terms energy: -206.643655 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -691.309161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.309161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309161 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.319 local terms energy: -218.215726 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -44.202 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -683.350214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.350214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150214 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -162.150 Base-Backbone interact. energy: -1.372 local terms energy: -203.714877 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -35.981 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: 254 Temperature: 1.350000 Total energy: -625.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.397880 (E_RNA) where: Base-Base interactions energy: -346.830 where: short stacking energy: -149.414 Base-Backbone interact. energy: 0.140 local terms energy: -174.707735 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1002.835065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.835065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.835065 (E_RNA) where: Base-Base interactions energy: -572.840 where: short stacking energy: -283.067 Base-Backbone interact. energy: -1.148 local terms energy: -320.847068 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -90.399 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1009.978615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.978615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.978615 (E_RNA) where: Base-Base interactions energy: -607.425 where: short stacking energy: -282.602 Base-Backbone interact. energy: -2.058 local terms energy: -292.496289 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -86.636 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: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -982.216780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.216780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.216780 (E_RNA) where: Base-Base interactions energy: -588.453 where: short stacking energy: -281.333 Base-Backbone interact. energy: -0.286 local terms energy: -285.477076 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -85.470 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: 255 Temperature: 1.050000 Total energy: -944.734884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.734884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.734884 (E_RNA) where: Base-Base interactions energy: -555.135 where: short stacking energy: -270.356 Base-Backbone interact. energy: 0.227 local terms energy: -281.827382 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -84.854 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -912.631056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.631056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.431056 (E_RNA) where: Base-Base interactions energy: -557.616 where: short stacking energy: -236.847 Base-Backbone interact. energy: -2.040 local terms energy: -246.774858 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -55.243 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -744.382094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.382094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.182094 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -199.438 Base-Backbone interact. energy: -0.788 local terms energy: -237.133216 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -106.200 (S_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: 255 Temperature: 1.200000 Total energy: -717.049776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.049776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.049776 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -196.152 Base-Backbone interact. energy: -1.800 local terms energy: -209.257894 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -42.889 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: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -695.390739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.390739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990739 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.129 local terms energy: -208.274067 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -639.785075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.785075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985075 (E_RNA) where: Base-Base interactions energy: -348.441 where: short stacking energy: -154.673 Base-Backbone interact. energy: -1.737 local terms energy: -188.806910 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -38.893 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: 255 Temperature: 1.350000 Total energy: -615.866058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.866058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.866058 (E_RNA) where: Base-Base interactions energy: -327.579 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.931 local terms energy: -179.356268 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -24.155 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1022.100370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.100370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.900370 (E_RNA) where: Base-Base interactions energy: -611.236 where: short stacking energy: -284.131 Base-Backbone interact. energy: 1.410 local terms energy: -306.074343 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -87.243 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: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -994.891273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.891273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.891273 (E_RNA) where: Base-Base interactions energy: -587.718 where: short stacking energy: -288.410 Base-Backbone interact. energy: -0.695 local terms energy: -298.478628 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -85.524 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -973.893400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.893400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.893400 (E_RNA) where: Base-Base interactions energy: -577.356 where: short stacking energy: -281.642 Base-Backbone interact. energy: -0.143 local terms energy: -288.393711 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -86.736 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: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -976.079597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.079597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.879597 (E_RNA) where: Base-Base interactions energy: -587.351 where: short stacking energy: -268.794 Base-Backbone interact. energy: -1.138 local terms energy: -281.390605 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -83.598 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -913.111118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.111118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.111118 (E_RNA) where: Base-Base interactions energy: -550.879 where: short stacking energy: -228.379 Base-Backbone interact. energy: -1.066 local terms energy: -253.166292 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: -108.000 (S_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: 256 Temperature: 1.150000 Total energy: -744.821776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.821776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.621776 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -204.324 Base-Backbone interact. energy: -0.283 local terms energy: -226.948884 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -42.125 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -709.799385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.799385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199385 (E_RNA) where: Base-Base interactions energy: -380.714 where: short stacking energy: -179.280 Base-Backbone interact. energy: -1.083 local terms energy: -225.402443 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: -102.600 (S_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: 256 Temperature: 1.250000 Total energy: -675.801583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.801583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401583 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.427 local terms energy: -206.526112 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -684.725847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.725847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.125847 (E_RNA) where: Base-Base interactions energy: -367.587 where: short stacking energy: -163.004 Base-Backbone interact. energy: 2.885 local terms energy: -217.423899 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -639.749018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.749018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.549018 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.841 local terms energy: -185.673408 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: -106.200 (S_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: 257 Temperature: 0.900000 Total energy: -1020.096847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.096847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.096847 (E_RNA) where: Base-Base interactions energy: -613.852 where: short stacking energy: -291.470 Base-Backbone interact. energy: -1.742 local terms energy: -296.503161 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -83.788 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -997.204528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.204528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.204528 (E_RNA) where: Base-Base interactions energy: -599.582 where: short stacking energy: -296.251 Base-Backbone interact. energy: -1.103 local terms energy: -288.519844 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -82.761 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -986.876236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.876236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.876236 (E_RNA) where: Base-Base interactions energy: -580.217 where: short stacking energy: -282.497 Base-Backbone interact. energy: -0.258 local terms energy: -298.401047 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -86.885 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -946.320779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.320779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.320779 (E_RNA) where: Base-Base interactions energy: -578.881 where: short stacking energy: -226.418 Base-Backbone interact. energy: -1.964 local terms energy: -257.475217 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -65.874 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -914.962899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.962899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.962899 (E_RNA) where: Base-Base interactions energy: -558.122 where: short stacking energy: -263.597 Base-Backbone interact. energy: 2.151 local terms energy: -250.991994 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -81.732 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: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -749.159796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.159796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.359796 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -198.498 Base-Backbone interact. energy: 1.507 local terms energy: -228.671169 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -46.941 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: 257 Temperature: 1.200000 Total energy: -769.604794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.604794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.804794 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -212.398 Base-Backbone interact. energy: -0.916 local terms energy: -242.577795 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -58.097 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -714.219461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.219461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.019461 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -171.886 Base-Backbone interact. energy: 1.060 local terms energy: -206.835684 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -41.476 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -673.433016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.433016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233016 (E_RNA) where: Base-Base interactions energy: -358.129 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.738 local terms energy: -208.366594 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -25.111 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -648.156531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.156531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156531 (E_RNA) where: Base-Base interactions energy: -348.310 where: short stacking energy: -159.699 Base-Backbone interact. energy: -1.601 local terms energy: -199.245266 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -21.009 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1018.150578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.150578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.150578 (E_RNA) where: Base-Base interactions energy: -599.529 where: short stacking energy: -287.211 Base-Backbone interact. energy: -1.244 local terms energy: -309.377414 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -86.712 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -982.966378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.966378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.966378 (E_RNA) where: Base-Base interactions energy: -585.823 where: short stacking energy: -275.043 Base-Backbone interact. energy: -0.320 local terms energy: -288.822988 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -86.633 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -984.718535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.718535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.318535 (E_RNA) where: Base-Base interactions energy: -581.673 where: short stacking energy: -279.480 Base-Backbone interact. energy: -0.440 local terms energy: -298.205626 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -44.517 tors. eta vs tors. theta energy: -86.575 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -965.571298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.571298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.371298 (E_RNA) where: Base-Base interactions energy: -595.174 where: short stacking energy: -248.136 Base-Backbone interact. energy: 5.928 local terms energy: -270.125844 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -65.747 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -926.730111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.530111 (E_RNA) where: Base-Base interactions energy: -549.941 where: short stacking energy: -256.819 Base-Backbone interact. energy: -0.330 local terms energy: -270.258950 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -38.204 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -776.204364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.204364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.804364 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -214.723 Base-Backbone interact. energy: -0.097 local terms energy: -225.703225 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -60.118 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -730.807536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.807536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.807536 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -191.224 Base-Backbone interact. energy: -0.478 local terms energy: -216.531077 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -43.408 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -728.458974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.458974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.258974 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -194.756 Base-Backbone interact. energy: -0.693 local terms energy: -223.057346 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -46.689 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -699.589152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.589152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.389152 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -176.135 Base-Backbone interact. energy: 0.602 local terms energy: -201.917258 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -34.004 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -653.627302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.627302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427302 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -145.876 Base-Backbone interact. energy: 2.340 local terms energy: -189.255116 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -30.794 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1015.876023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.876023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.876023 (E_RNA) where: Base-Base interactions energy: -603.343 where: short stacking energy: -283.996 Base-Backbone interact. energy: 0.431 local terms energy: -304.963778 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -87.516 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -990.521135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.521135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.521135 (E_RNA) where: Base-Base interactions energy: -587.510 where: short stacking energy: -272.605 Base-Backbone interact. energy: -0.274 local terms energy: -294.737615 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -82.145 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -975.162117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.162117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.762117 (E_RNA) where: Base-Base interactions energy: -581.933 where: short stacking energy: -289.501 Base-Backbone interact. energy: -0.052 local terms energy: -288.777042 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: -104.400 (S_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: 259 Temperature: 1.050000 Total energy: -961.126868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.126868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.926868 (E_RNA) where: Base-Base interactions energy: -595.562 where: short stacking energy: -245.319 Base-Backbone interact. energy: -1.272 local terms energy: -258.093527 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -65.603 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -888.488960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.488960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.288960 (E_RNA) where: Base-Base interactions energy: -530.615 where: short stacking energy: -253.957 Base-Backbone interact. energy: -2.412 local terms energy: -249.262260 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -739.491994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.491994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.491994 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.859 local terms energy: -253.172087 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -51.362 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: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -780.293139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.293139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.293139 (E_RNA) where: Base-Base interactions energy: -456.118 where: short stacking energy: -215.964 Base-Backbone interact. energy: 0.213 local terms energy: -216.387735 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -54.892 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -740.789800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.589800 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -198.672 Base-Backbone interact. energy: -0.861 local terms energy: -226.710277 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -669.780528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.780528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780528 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -160.349 Base-Backbone interact. energy: 0.331 local terms energy: -199.916706 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -37.037 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -631.625189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.625189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.625189 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -146.652 Base-Backbone interact. energy: 1.234 local terms energy: -193.709656 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -35.948 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1024.469585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.469585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.469585 (E_RNA) where: Base-Base interactions energy: -613.939 where: short stacking energy: -302.525 Base-Backbone interact. energy: -2.221 local terms energy: -300.309522 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -91.073 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -978.757154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.757154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.757154 (E_RNA) where: Base-Base interactions energy: -572.959 where: short stacking energy: -275.934 Base-Backbone interact. energy: -1.043 local terms energy: -296.755047 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -87.252 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: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -969.713540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.713540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.513540 (E_RNA) where: Base-Base interactions energy: -576.375 where: short stacking energy: -291.007 Base-Backbone interact. energy: -0.367 local terms energy: -286.771732 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -88.541 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -962.029185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.029185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.629185 (E_RNA) where: Base-Base interactions energy: -592.088 where: short stacking energy: -255.061 Base-Backbone interact. energy: 1.903 local terms energy: -267.443367 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: -104.400 (S_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: 260 Temperature: 1.100000 Total energy: -878.670214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.670214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.470214 (E_RNA) where: Base-Base interactions energy: -532.608 where: short stacking energy: -239.585 Base-Backbone interact. energy: -0.333 local terms energy: -239.529263 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -68.146 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: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -740.254841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.254841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.854841 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -186.600 Base-Backbone interact. energy: -1.376 local terms energy: -221.992409 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -748.192488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.192488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.192488 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -186.766 Base-Backbone interact. energy: -0.561 local terms energy: -233.781406 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -42.068 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -734.909220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.909220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.509220 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -190.456 Base-Backbone interact. energy: 1.478 local terms energy: -230.435994 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: -104.400 (S_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: -672.415617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.415617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415617 (E_RNA) where: Base-Base interactions energy: -370.472 where: short stacking energy: -163.263 Base-Backbone interact. energy: 1.533 local terms energy: -195.476526 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -35.204 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -664.080794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.080794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.480794 (E_RNA) where: Base-Base interactions energy: -352.874 where: short stacking energy: -151.274 Base-Backbone interact. energy: 1.298 local terms energy: -209.905224 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -23.881 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1021.366348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.366348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.166348 (E_RNA) where: Base-Base interactions energy: -610.626 where: short stacking energy: -293.714 Base-Backbone interact. energy: -2.443 local terms energy: -302.097247 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -93.177 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -988.126925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.126925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.126925 (E_RNA) where: Base-Base interactions energy: -592.697 where: short stacking energy: -288.420 Base-Backbone interact. energy: -0.015 local terms energy: -287.415230 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -86.435 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -984.841973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.841973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.841973 (E_RNA) where: Base-Base interactions energy: -584.064 where: short stacking energy: -277.185 Base-Backbone interact. energy: -0.943 local terms energy: -291.835064 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -86.832 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: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -946.770511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.770511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.770511 (E_RNA) where: Base-Base interactions energy: -560.949 where: short stacking energy: -253.219 Base-Backbone interact. energy: -0.624 local terms energy: -277.196722 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -76.511 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -914.356150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.356150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.356150 (E_RNA) where: Base-Base interactions energy: -546.769 where: short stacking energy: -236.608 Base-Backbone interact. energy: -1.104 local terms energy: -258.483025 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -64.825 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -776.635632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.635632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.035632 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -218.306 Base-Backbone interact. energy: 0.457 local terms energy: -237.008500 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -55.684 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -718.497211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.497211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097211 (E_RNA) where: Base-Base interactions energy: -384.584 where: short stacking energy: -174.716 Base-Backbone interact. energy: 1.126 local terms energy: -230.638957 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: -104.400 (S_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: -737.959235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.959235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.959235 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -203.540 Base-Backbone interact. energy: 0.222 local terms energy: -232.760191 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -51.257 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -660.587874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.587874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387874 (E_RNA) where: Base-Base interactions energy: -354.770 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.964 local terms energy: -198.653842 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -33.707 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: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -622.986562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.986562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.386562 (E_RNA) where: Base-Base interactions energy: -346.334 where: short stacking energy: -154.319 Base-Backbone interact. energy: -1.464 local terms energy: -172.588559 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -28.427 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: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1027.004173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.004173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.804173 (E_RNA) where: Base-Base interactions energy: -610.005 where: short stacking energy: -299.593 Base-Backbone interact. energy: -1.337 local terms energy: -309.462819 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -94.636 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -993.367485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.367485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.367485 (E_RNA) where: Base-Base interactions energy: -588.029 where: short stacking energy: -276.313 Base-Backbone interact. energy: -1.461 local terms energy: -295.877727 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -85.985 Dist. restrs. and SS energy: -108.000 (S_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: 262 Temperature: 1.000000 Total energy: -990.874469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.874469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.474469 (E_RNA) where: Base-Base interactions energy: -590.335 where: short stacking energy: -282.322 Base-Backbone interact. energy: -2.551 local terms energy: -293.587963 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -91.477 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -957.426776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.426776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.026776 (E_RNA) where: Base-Base interactions energy: -582.400 where: short stacking energy: -274.492 Base-Backbone interact. energy: -0.713 local terms energy: -269.914094 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -82.258 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -930.650694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.650694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.450694 (E_RNA) where: Base-Base interactions energy: -582.655 where: short stacking energy: -232.876 Base-Backbone interact. energy: 0.692 local terms energy: -242.487187 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -60.609 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -757.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.210431 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -192.406 Base-Backbone interact. energy: -0.553 local terms energy: -248.061662 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -51.388 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: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -726.666894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.666894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.666894 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -179.941 Base-Backbone interact. energy: -0.115 local terms energy: -216.787111 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -41.792 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -710.189298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.189298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.789298 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -194.103 Base-Backbone interact. energy: -0.328 local terms energy: -203.975566 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: -104.400 (S_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: 262 Temperature: 1.300000 Total energy: -679.519810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.519810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319810 (E_RNA) where: Base-Base interactions energy: -378.430 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.197 local terms energy: -194.692528 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -38.143 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -621.693058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.693058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893058 (E_RNA) where: Base-Base interactions energy: -342.116 where: short stacking energy: -136.485 Base-Backbone interact. energy: -1.420 local terms energy: -177.356822 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -18.362 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: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1020.392909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.392909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.392909 (E_RNA) where: Base-Base interactions energy: -589.324 where: short stacking energy: -298.902 Base-Backbone interact. energy: 0.250 local terms energy: -323.318700 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -67.094 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -91.142 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1009.474198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.474198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.274198 (E_RNA) where: Base-Base interactions energy: -603.135 where: short stacking energy: -285.977 Base-Backbone interact. energy: -0.252 local terms energy: -299.886674 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -89.508 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -985.277633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.277633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.277633 (E_RNA) where: Base-Base interactions energy: -589.488 where: short stacking energy: -279.878 Base-Backbone interact. energy: 0.794 local terms energy: -288.583873 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -949.647420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.647420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.647420 (E_RNA) where: Base-Base interactions energy: -585.398 where: short stacking energy: -227.349 Base-Backbone interact. energy: -0.562 local terms energy: -255.687719 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -62.421 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: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -909.891520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.891520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.691520 (E_RNA) where: Base-Base interactions energy: -540.451 where: short stacking energy: -241.478 Base-Backbone interact. energy: -0.820 local terms energy: -262.420682 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -76.498 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: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -759.753883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.753883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.753883 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -190.895 Base-Backbone interact. energy: -2.154 local terms energy: -217.449174 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -42.491 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: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -755.928144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.928144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.328144 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -201.309 Base-Backbone interact. energy: 3.055 local terms energy: -217.272766 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -717.125549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.125549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.725549 (E_RNA) where: Base-Base interactions energy: -399.544 where: short stacking energy: -171.951 Base-Backbone interact. energy: -1.978 local terms energy: -211.203824 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: -104.400 (S_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: 263 Temperature: 1.300000 Total energy: -685.436887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.436887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436887 (E_RNA) where: Base-Base interactions energy: -364.629 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.911 local terms energy: -211.897307 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -39.879 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -644.150579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.150579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.950579 (E_RNA) where: Base-Base interactions energy: -351.289 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.128 local terms energy: -186.533258 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -19.942 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: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1021.592760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.592760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.592760 (E_RNA) where: Base-Base interactions energy: -615.331 where: short stacking energy: -293.202 Base-Backbone interact. energy: 0.367 local terms energy: -298.628787 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -89.952 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -996.198527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.198527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.198527 (E_RNA) where: Base-Base interactions energy: -586.205 where: short stacking energy: -288.781 Base-Backbone interact. energy: -0.905 local terms energy: -301.089228 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -70.154 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -88.436 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -985.366283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.366283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.366283 (E_RNA) where: Base-Base interactions energy: -596.727 where: short stacking energy: -284.801 Base-Backbone interact. energy: -1.237 local terms energy: -279.402337 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -79.175 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: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -934.640104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.640104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.640104 (E_RNA) where: Base-Base interactions energy: -579.605 where: short stacking energy: -220.984 Base-Backbone interact. energy: -0.386 local terms energy: -246.649177 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -56.421 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -900.765847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.765847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.365847 (E_RNA) where: Base-Base interactions energy: -521.787 where: short stacking energy: -243.143 Base-Backbone interact. energy: -0.645 local terms energy: -273.933445 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -76.067 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -724.902103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.902103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.702103 (E_RNA) where: Base-Base interactions energy: -407.684 where: short stacking energy: -193.137 Base-Backbone interact. energy: -2.367 local terms energy: -208.651458 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -722.422862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.022862 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -187.015 Base-Backbone interact. energy: -0.372 local terms energy: -212.898744 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -710.644529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.644529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.444529 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -179.968 Base-Backbone interact. energy: 1.325 local terms energy: -216.627304 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -676.881953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.881953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681953 (E_RNA) where: Base-Base interactions energy: -365.316 where: short stacking energy: -175.622 Base-Backbone interact. energy: -1.281 local terms energy: -204.084974 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -671.372286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.372286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172286 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -168.868 Base-Backbone interact. energy: -1.118 local terms energy: -184.452057 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -36.313 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1016.427390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.427390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.427390 (E_RNA) where: Base-Base interactions energy: -611.443 where: short stacking energy: -311.149 Base-Backbone interact. energy: -0.938 local terms energy: -296.046215 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -91.956 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1002.245181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.245181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.245181 (E_RNA) where: Base-Base interactions energy: -590.592 where: short stacking energy: -286.464 Base-Backbone interact. energy: 0.093 local terms energy: -303.745468 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -89.465 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -965.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.893664 (E_RNA) where: Base-Base interactions energy: -561.229 where: short stacking energy: -258.338 Base-Backbone interact. energy: 0.270 local terms energy: -296.935266 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -35.591 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -948.624275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.624275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.424275 (E_RNA) where: Base-Base interactions energy: -579.237 where: short stacking energy: -242.223 Base-Backbone interact. energy: 0.593 local terms energy: -263.780112 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -69.542 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -923.981031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.981031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.781031 (E_RNA) where: Base-Base interactions energy: -553.353 where: short stacking energy: -249.915 Base-Backbone interact. energy: -1.369 local terms energy: -263.059199 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -76.227 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -747.083316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.083316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.083316 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -203.426 Base-Backbone interact. energy: 0.266 local terms energy: -251.380898 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -58.268 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: 265 Temperature: 1.200000 Total energy: -763.483080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.483080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.483080 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -208.032 Base-Backbone interact. energy: -0.849 local terms energy: -218.767035 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -55.676 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -697.644274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.644274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044274 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.617 local terms energy: -224.533111 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -655.412928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.412928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812928 (E_RNA) where: Base-Base interactions energy: -370.027 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.940 local terms energy: -181.846258 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -622.532442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.532442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.932442 (E_RNA) where: Base-Base interactions energy: -326.811 where: short stacking energy: -141.203 Base-Backbone interact. energy: 1.164 local terms energy: -194.285805 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1001.337379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.337379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.337379 (E_RNA) where: Base-Base interactions energy: -582.989 where: short stacking energy: -284.307 Base-Backbone interact. energy: -0.082 local terms energy: -310.265871 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -60.175 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -86.217 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -994.197687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.197687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.197687 (E_RNA) where: Base-Base interactions energy: -588.330 where: short stacking energy: -277.485 Base-Backbone interact. energy: -1.525 local terms energy: -296.343231 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -81.744 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -942.879698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.879698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.679698 (E_RNA) where: Base-Base interactions energy: -568.272 where: short stacking energy: -228.026 Base-Backbone interact. energy: -0.490 local terms energy: -267.916861 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -66.942 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: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -938.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.804371 (E_RNA) where: Base-Base interactions energy: -549.039 where: short stacking energy: -253.055 Base-Backbone interact. energy: -0.176 local terms energy: -284.589350 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -60.917 flat angles C4'-P-C4' energy: -66.431 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -940.659611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.659611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.259611 (E_RNA) where: Base-Base interactions energy: -572.296 where: short stacking energy: -268.622 Base-Backbone interact. energy: -1.289 local terms energy: -262.675527 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -80.399 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: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -755.469124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.469124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.869124 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -195.303 Base-Backbone interact. energy: -1.758 local terms energy: -241.491465 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -46.490 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -728.163888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.163888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.363888 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -198.010 Base-Backbone interact. energy: 1.841 local terms energy: -226.206859 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -51.709 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: 266 Temperature: 1.250000 Total energy: -730.980644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.980644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.780644 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -197.683 Base-Backbone interact. energy: -0.037 local terms energy: -214.509473 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -42.278 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -650.107904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.107904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.907904 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.368 local terms energy: -195.999254 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -30.527 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -663.208653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.208653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008653 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -154.932 Base-Backbone interact. energy: 1.031 local terms energy: -208.657240 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -29.792 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -996.299465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.299465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.299465 (E_RNA) where: Base-Base interactions energy: -585.598 where: short stacking energy: -280.041 Base-Backbone interact. energy: 0.319 local terms energy: -303.020291 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -85.998 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -998.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.305712 (E_RNA) where: Base-Base interactions energy: -585.883 where: short stacking energy: -282.253 Base-Backbone interact. energy: -1.561 local terms energy: -302.862458 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -84.078 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -947.274749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.274749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.074749 (E_RNA) where: Base-Base interactions energy: -569.381 where: short stacking energy: -251.514 Base-Backbone interact. energy: 4.796 local terms energy: -276.489712 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -61.794 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: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -928.179924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.179924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.179924 (E_RNA) where: Base-Base interactions energy: -552.125 where: short stacking energy: -251.047 Base-Backbone interact. energy: -0.332 local terms energy: -267.722802 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -26.744 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -864.008574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.008574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.808574 (E_RNA) where: Base-Base interactions energy: -501.804 where: short stacking energy: -237.344 Base-Backbone interact. energy: -0.267 local terms energy: -255.738035 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -761.224221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.224221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.024221 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -197.661 Base-Backbone interact. energy: -1.283 local terms energy: -226.350977 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -731.682541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.682541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.682541 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.867 local terms energy: -225.226740 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -47.871 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -733.785481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.785481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.585481 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -183.268 Base-Backbone interact. energy: -0.595 local terms energy: -218.914573 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -42.290 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -641.351926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.351926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351926 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -168.125 Base-Backbone interact. energy: 1.359 local terms energy: -180.141028 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -34.103 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -663.426969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.426969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.426969 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -166.812 Base-Backbone interact. energy: -1.087 local terms energy: -187.847575 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -34.866 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1012.967141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.967141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.767141 (E_RNA) where: Base-Base interactions energy: -606.814 where: short stacking energy: -289.345 Base-Backbone interact. energy: -0.883 local terms energy: -299.070234 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -996.270350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.270350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.070350 (E_RNA) where: Base-Base interactions energy: -596.889 where: short stacking energy: -286.156 Base-Backbone interact. energy: -0.841 local terms energy: -292.340033 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -63.445 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -92.001 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -956.528735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.528735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.328735 (E_RNA) where: Base-Base interactions energy: -566.288 where: short stacking energy: -273.707 Base-Backbone interact. energy: -0.692 local terms energy: -283.348738 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -86.210 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -935.915429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.915429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.715429 (E_RNA) where: Base-Base interactions energy: -570.356 where: short stacking energy: -244.902 Base-Backbone interact. energy: 0.999 local terms energy: -260.357911 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -62.587 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -896.164569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.164569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.964569 (E_RNA) where: Base-Base interactions energy: -502.392 where: short stacking energy: -245.303 Base-Backbone interact. energy: -0.059 local terms energy: -287.513579 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -82.102 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -740.577271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.577271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.377271 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -188.060 Base-Backbone interact. energy: -0.205 local terms energy: -231.229922 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -53.580 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -760.286094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.286094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.686094 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -203.498 Base-Backbone interact. energy: -0.172 local terms energy: -231.500495 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: -102.600 (S_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: 268 Temperature: 1.250000 Total energy: -708.902148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.902148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502148 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -189.253 Base-Backbone interact. energy: -1.105 local terms energy: -210.088269 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -44.264 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -660.256679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.256679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856679 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -179.489 Base-Backbone interact. energy: -1.082 local terms energy: -176.930961 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -36.978 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -640.404282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.404282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204282 (E_RNA) where: Base-Base interactions energy: -344.263 where: short stacking energy: -147.938 Base-Backbone interact. energy: -1.233 local terms energy: -188.708364 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -35.985 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1026.149968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.149968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.149968 (E_RNA) where: Base-Base interactions energy: -610.722 where: short stacking energy: -292.957 Base-Backbone interact. energy: -2.264 local terms energy: -305.163950 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -91.104 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1000.422586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.422586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.222586 (E_RNA) where: Base-Base interactions energy: -588.888 where: short stacking energy: -275.323 Base-Backbone interact. energy: -1.371 local terms energy: -303.963317 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -54.280 tors. eta vs tors. theta energy: -88.250 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -981.003160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.003160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.803160 (E_RNA) where: Base-Base interactions energy: -580.217 where: short stacking energy: -277.303 Base-Backbone interact. energy: -0.606 local terms energy: -293.979738 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -87.040 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -932.407107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.407107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.407107 (E_RNA) where: Base-Base interactions energy: -540.320 where: short stacking energy: -269.112 Base-Backbone interact. energy: -1.021 local terms energy: -283.066093 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -86.328 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -911.366150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.366150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.966150 (E_RNA) where: Base-Base interactions energy: -578.266 where: short stacking energy: -247.957 Base-Backbone interact. energy: -0.073 local terms energy: -228.627100 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: -104.400 (S_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: 269 Temperature: 1.150000 Total energy: -733.549117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.549117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.949117 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -190.856 Base-Backbone interact. energy: 0.572 local terms energy: -218.881658 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -43.595 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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -746.028369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.028369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.028369 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -186.961 Base-Backbone interact. energy: 0.389 local terms energy: -231.035453 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -49.709 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -713.381193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.381193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181193 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -183.203 Base-Backbone interact. energy: 0.922 local terms energy: -204.990374 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -660.893851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.893851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.293851 (E_RNA) where: Base-Base interactions energy: -353.632 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.360 local terms energy: -204.301449 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -628.987355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.987355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387355 (E_RNA) where: Base-Base interactions energy: -345.608 where: short stacking energy: -154.448 Base-Backbone interact. energy: -1.458 local terms energy: -179.321398 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1009.595395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.595395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.595395 (E_RNA) where: Base-Base interactions energy: -590.619 where: short stacking energy: -268.984 Base-Backbone interact. energy: -1.367 local terms energy: -309.609500 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -65.730 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -89.416 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1007.042920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.042920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.842920 (E_RNA) where: Base-Base interactions energy: -604.995 where: short stacking energy: -292.595 Base-Backbone interact. energy: 0.549 local terms energy: -296.396748 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -89.324 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -989.640202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.640202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.640202 (E_RNA) where: Base-Base interactions energy: -589.516 where: short stacking energy: -275.738 Base-Backbone interact. energy: 2.006 local terms energy: -294.130798 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -85.131 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -937.527045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.527045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.527045 (E_RNA) where: Base-Base interactions energy: -558.594 where: short stacking energy: -274.427 Base-Backbone interact. energy: 1.014 local terms energy: -271.947976 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -87.350 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -907.931814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.931814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.731814 (E_RNA) where: Base-Base interactions energy: -557.768 where: short stacking energy: -225.100 Base-Backbone interact. energy: -1.565 local terms energy: -242.399078 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -63.072 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -747.038300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.038300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.838300 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -197.674 Base-Backbone interact. energy: 4.347 local terms energy: -224.071971 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -45.586 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -731.670815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.670815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.070815 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -203.318 Base-Backbone interact. energy: 1.646 local terms energy: -221.953445 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: -102.600 (S_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: -714.969008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.969008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969008 (E_RNA) where: Base-Base interactions energy: -381.964 where: short stacking energy: -157.635 Base-Backbone interact. energy: 0.189 local terms energy: -225.194023 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -46.583 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: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -647.397591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.397591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.997591 (E_RNA) where: Base-Base interactions energy: -341.821 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.824 local terms energy: -200.352290 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -644.953915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.953915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753915 (E_RNA) where: Base-Base interactions energy: -354.505 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.521 local terms energy: -183.727244 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -28.939 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: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1000.810854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.810854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.810854 (E_RNA) where: Base-Base interactions energy: -607.496 where: short stacking energy: -288.549 Base-Backbone interact. energy: -1.469 local terms energy: -283.845071 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -75.099 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -995.870359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.870359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.870359 (E_RNA) where: Base-Base interactions energy: -578.425 where: short stacking energy: -275.857 Base-Backbone interact. energy: 0.812 local terms energy: -310.256793 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -87.927 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -985.004582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.004582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.004582 (E_RNA) where: Base-Base interactions energy: -579.160 where: short stacking energy: -277.674 Base-Backbone interact. energy: -1.488 local terms energy: -296.356503 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -90.626 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: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -939.317715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.317715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.317715 (E_RNA) where: Base-Base interactions energy: -556.683 where: short stacking energy: -269.581 Base-Backbone interact. energy: -0.343 local terms energy: -274.292316 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -80.116 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -908.210953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.210953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.010953 (E_RNA) where: Base-Base interactions energy: -554.256 where: short stacking energy: -224.391 Base-Backbone interact. energy: -1.561 local terms energy: -246.193698 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -64.423 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: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -772.747682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.747682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.347682 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -199.217 Base-Backbone interact. energy: 2.652 local terms energy: -245.616532 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -55.204 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -715.417393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.417393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217393 (E_RNA) where: Base-Base interactions energy: -380.237 where: short stacking energy: -169.485 Base-Backbone interact. energy: -1.139 local terms energy: -227.840613 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -687.727196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.727196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527196 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.297 local terms energy: -199.694425 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -32.543 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -698.164288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.164288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564288 (E_RNA) where: Base-Base interactions energy: -360.897 where: short stacking energy: -171.006 Base-Backbone interact. energy: 1.877 local terms energy: -236.544822 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -45.322 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -644.175596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.175596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375596 (E_RNA) where: Base-Base interactions energy: -349.865 where: short stacking energy: -149.234 Base-Backbone interact. energy: -1.238 local terms energy: -192.272609 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1007.121875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.121875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.121875 (E_RNA) where: Base-Base interactions energy: -596.530 where: short stacking energy: -280.777 Base-Backbone interact. energy: 1.759 local terms energy: -304.350237 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -85.456 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -995.319651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.319651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.319651 (E_RNA) where: Base-Base interactions energy: -587.236 where: short stacking energy: -268.873 Base-Backbone interact. energy: 0.824 local terms energy: -300.907544 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -89.959 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: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -997.289727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.289727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.289727 (E_RNA) where: Base-Base interactions energy: -594.316 where: short stacking energy: -295.677 Base-Backbone interact. energy: -0.121 local terms energy: -294.852889 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -89.927 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -945.009654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.009654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.009654 (E_RNA) where: Base-Base interactions energy: -562.742 where: short stacking energy: -274.854 Base-Backbone interact. energy: -0.117 local terms energy: -274.150836 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -81.128 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -910.277222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.277222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.877222 (E_RNA) where: Base-Base interactions energy: -563.829 where: short stacking energy: -236.721 Base-Backbone interact. energy: 0.547 local terms energy: -242.594488 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -750.628455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.628455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.428455 (E_RNA) where: Base-Base interactions energy: -401.328 where: short stacking energy: -194.673 Base-Backbone interact. energy: -1.004 local terms energy: -242.096480 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -719.747412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.747412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.747412 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.653 local terms energy: -206.290173 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -696.112643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.112643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512643 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -185.525 Base-Backbone interact. energy: -0.696 local terms energy: -205.180050 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: -102.600 (S_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: 272 Temperature: 1.300000 Total energy: -647.319236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.319236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.719236 (E_RNA) where: Base-Base interactions energy: -351.993 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.373 local terms energy: -192.352629 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -27.940 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: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -642.538135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.538135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.338135 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -147.498 Base-Backbone interact. energy: 1.511 local terms energy: -197.574901 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -36.522 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1021.073226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.073226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.073226 (E_RNA) where: Base-Base interactions energy: -598.577 where: short stacking energy: -288.560 Base-Backbone interact. energy: -1.005 local terms energy: -313.491828 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -90.968 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1002.926204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.926204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.926204 (E_RNA) where: Base-Base interactions energy: -602.375 where: short stacking energy: -275.776 Base-Backbone interact. energy: -2.555 local terms energy: -289.996408 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -81.252 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: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -978.273569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.273569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.273569 (E_RNA) where: Base-Base interactions energy: -579.382 where: short stacking energy: -281.595 Base-Backbone interact. energy: -0.339 local terms energy: -290.552976 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -89.210 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -958.233474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.233474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.233474 (E_RNA) where: Base-Base interactions energy: -565.041 where: short stacking energy: -270.578 Base-Backbone interact. energy: -0.167 local terms energy: -285.025535 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -82.308 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -937.713355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.713355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.513355 (E_RNA) where: Base-Base interactions energy: -562.941 where: short stacking energy: -238.760 Base-Backbone interact. energy: -3.528 local terms energy: -265.044907 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -68.724 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -745.447302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.447302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.047302 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -194.108 Base-Backbone interact. energy: 3.562 local terms energy: -209.361819 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -45.733 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -763.609807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.609807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.409807 (E_RNA) where: Base-Base interactions energy: -453.686 where: short stacking energy: -213.022 Base-Backbone interact. energy: -0.718 local terms energy: -203.005390 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -55.505 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -699.006450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.006450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406450 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.305 local terms energy: -202.532501 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: -102.600 (S_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: 273 Temperature: 1.300000 Total energy: -670.724478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.724478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924478 (E_RNA) where: Base-Base interactions energy: -359.227 where: short stacking energy: -158.755 Base-Backbone interact. energy: -1.202 local terms energy: -209.496304 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -33.939 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: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -633.696832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.696832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296832 (E_RNA) where: Base-Base interactions energy: -341.428 where: short stacking energy: -135.868 Base-Backbone interact. energy: 2.817 local terms energy: -190.685443 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -31.070 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1022.331671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.331671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.131671 (E_RNA) where: Base-Base interactions energy: -611.514 where: short stacking energy: -298.523 Base-Backbone interact. energy: -0.987 local terms energy: -303.630945 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -43.671 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: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1017.768261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.768261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.768261 (E_RNA) where: Base-Base interactions energy: -608.470 where: short stacking energy: -279.959 Base-Backbone interact. energy: -1.445 local terms energy: -299.853173 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -84.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -995.180496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.180496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.980496 (E_RNA) where: Base-Base interactions energy: -596.936 where: short stacking energy: -281.430 Base-Backbone interact. energy: -0.491 local terms energy: -291.552744 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -86.249 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -958.940871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.940871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.940871 (E_RNA) where: Base-Base interactions energy: -552.529 where: short stacking energy: -266.931 Base-Backbone interact. energy: -0.417 local terms energy: -297.995625 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -84.503 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -921.627909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.627909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.627909 (E_RNA) where: Base-Base interactions energy: -557.075 where: short stacking energy: -238.345 Base-Backbone interact. energy: 7.874 local terms energy: -264.427334 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -67.812 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -720.719545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.719545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.119545 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -171.128 Base-Backbone interact. energy: 1.497 local terms energy: -226.736412 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -759.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.642608 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -195.164 Base-Backbone interact. energy: -0.952 local terms energy: -218.744157 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -713.879198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.879198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879198 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -187.000 Base-Backbone interact. energy: -0.809 local terms energy: -207.963443 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: -108.000 (S_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: 274 Temperature: 1.300000 Total energy: -633.161873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.161873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361873 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -155.357 Base-Backbone interact. energy: 4.991 local terms energy: -201.177671 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -31.642 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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -631.894951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.894951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.894951 (E_RNA) where: Base-Base interactions energy: -326.606 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.698 local terms energy: -196.590977 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -14.463 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1007.128919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.128919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.928919 (E_RNA) where: Base-Base interactions energy: -589.263 where: short stacking energy: -282.271 Base-Backbone interact. energy: 1.111 local terms energy: -312.776975 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -87.121 Dist. restrs. and SS energy: -106.200 (S_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: 275 Temperature: 0.950000 Total energy: -1001.924121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.924121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.724121 (E_RNA) where: Base-Base interactions energy: -582.522 where: short stacking energy: -272.177 Base-Backbone interact. energy: -0.889 local terms energy: -312.313698 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -91.731 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -992.446261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.446261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.446261 (E_RNA) where: Base-Base interactions energy: -600.801 where: short stacking energy: -283.613 Base-Backbone interact. energy: -1.622 local terms energy: -282.022832 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -35.786 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -940.646050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.646050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.646050 (E_RNA) where: Base-Base interactions energy: -570.410 where: short stacking energy: -251.005 Base-Backbone interact. energy: -1.094 local terms energy: -261.142110 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -67.929 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: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -899.754883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.754883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.754883 (E_RNA) where: Base-Base interactions energy: -529.754 where: short stacking energy: -256.583 Base-Backbone interact. energy: 2.585 local terms energy: -264.585718 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -77.319 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -746.995872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.995872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.995872 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -189.298 Base-Backbone interact. energy: 3.619 local terms energy: -235.984899 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -41.719 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -717.659912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.659912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.659912 (E_RNA) where: Base-Base interactions energy: -376.043 where: short stacking energy: -168.067 Base-Backbone interact. energy: -2.292 local terms energy: -231.325233 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -46.552 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -718.855440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.855440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.655440 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -183.518 Base-Backbone interact. energy: -1.232 local terms energy: -209.142387 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.126 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -663.768163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.768163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168163 (E_RNA) where: Base-Base interactions energy: -358.753 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.533 local terms energy: -210.882364 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -653.637297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.637297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437297 (E_RNA) where: Base-Base interactions energy: -351.622 where: short stacking energy: -159.090 Base-Backbone interact. energy: 3.520 local terms energy: -199.335512 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: -106.200 (S_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: 276 Temperature: 0.900000 Total energy: -1021.718080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.718080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.718080 (E_RNA) where: Base-Base interactions energy: -610.802 where: short stacking energy: -288.662 Base-Backbone interact. energy: -0.606 local terms energy: -302.311058 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -90.707 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: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1015.130122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.130122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.930122 (E_RNA) where: Base-Base interactions energy: -613.297 where: short stacking energy: -284.594 Base-Backbone interact. energy: -0.553 local terms energy: -295.080313 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -84.609 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: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -966.368046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.368046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.168046 (E_RNA) where: Base-Base interactions energy: -584.261 where: short stacking energy: -274.765 Base-Backbone interact. energy: -1.037 local terms energy: -274.870166 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -930.232938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.232938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.832938 (E_RNA) where: Base-Base interactions energy: -554.943 where: short stacking energy: -239.505 Base-Backbone interact. energy: -2.769 local terms energy: -268.121150 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -68.545 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -880.026143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.026143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.026143 (E_RNA) where: Base-Base interactions energy: -519.870 where: short stacking energy: -239.176 Base-Backbone interact. energy: -0.106 local terms energy: -252.050348 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -67.764 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: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -737.070674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.070674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.870674 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -189.095 Base-Backbone interact. energy: -1.325 local terms energy: -224.494690 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -36.734 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -681.782125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.782125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582125 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -163.481 Base-Backbone interact. energy: -1.036 local terms energy: -210.853396 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -30.825 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -703.820281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.820281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820281 (E_RNA) where: Base-Base interactions energy: -369.522 where: short stacking energy: -175.515 Base-Backbone interact. energy: -1.261 local terms energy: -225.037700 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: -108.000 (S_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: 276 Temperature: 1.300000 Total energy: -647.336962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.336962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.136962 (E_RNA) where: Base-Base interactions energy: -352.461 where: short stacking energy: -148.232 Base-Backbone interact. energy: -1.160 local terms energy: -187.515834 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -33.832 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -630.382075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.382075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.582075 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -140.250 Base-Backbone interact. energy: -1.069 local terms energy: -202.195355 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1017.293728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.293728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.293728 (E_RNA) where: Base-Base interactions energy: -598.444 where: short stacking energy: -286.707 Base-Backbone interact. energy: -0.481 local terms energy: -310.368892 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -89.312 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1011.199389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.199389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.199389 (E_RNA) where: Base-Base interactions energy: -600.380 where: short stacking energy: -290.339 Base-Backbone interact. energy: 2.663 local terms energy: -305.482188 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -90.017 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -964.920274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.920274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.720274 (E_RNA) where: Base-Base interactions energy: -577.886 where: short stacking energy: -258.148 Base-Backbone interact. energy: -1.996 local terms energy: -278.838612 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -71.344 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -933.465626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.465626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.465626 (E_RNA) where: Base-Base interactions energy: -588.470 where: short stacking energy: -239.807 Base-Backbone interact. energy: -0.070 local terms energy: -236.926459 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -65.880 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -892.107511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.107511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.907511 (E_RNA) where: Base-Base interactions energy: -508.176 where: short stacking energy: -243.810 Base-Backbone interact. energy: -0.551 local terms energy: -277.180650 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -74.256 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -738.337383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.337383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.337383 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -193.762 Base-Backbone interact. energy: -0.516 local terms energy: -229.727910 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -45.785 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -711.660606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.660606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.460606 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -170.193 Base-Backbone interact. energy: -1.163 local terms energy: -212.122278 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -43.026 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -726.395473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.395473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.195473 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -199.506 Base-Backbone interact. energy: -1.320 local terms energy: -211.200329 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: -106.200 (S_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: 277 Temperature: 1.300000 Total energy: -661.048531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.048531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848531 (E_RNA) where: Base-Base interactions energy: -350.449 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.571 local terms energy: -203.828287 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -29.268 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -599.403057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.403057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.003057 (E_RNA) where: Base-Base interactions energy: -322.044 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.924 local terms energy: -181.035826 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -25.973 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1022.551432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.551432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.551432 (E_RNA) where: Base-Base interactions energy: -613.438 where: short stacking energy: -296.943 Base-Backbone interact. energy: -0.775 local terms energy: -300.337842 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -93.477 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1000.055643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.055643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.055643 (E_RNA) where: Base-Base interactions energy: -586.530 where: short stacking energy: -283.435 Base-Backbone interact. energy: -1.002 local terms energy: -304.523417 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -953.169489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.169489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.169489 (E_RNA) where: Base-Base interactions energy: -574.054 where: short stacking energy: -258.463 Base-Backbone interact. energy: 1.329 local terms energy: -272.444578 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -73.738 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -956.937657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.937657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.737657 (E_RNA) where: Base-Base interactions energy: -556.563 where: short stacking energy: -244.894 Base-Backbone interact. energy: -0.306 local terms energy: -293.869242 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -73.872 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: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -921.092049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.092049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.892049 (E_RNA) where: Base-Base interactions energy: -545.311 where: short stacking energy: -254.374 Base-Backbone interact. energy: -0.377 local terms energy: -269.204467 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -81.234 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -733.721728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.721728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.521728 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.693 local terms energy: -230.501561 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -42.160 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -762.771405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.771405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.571405 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -196.367 Base-Backbone interact. energy: -1.129 local terms energy: -247.766194 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -54.352 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -666.323366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.323366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123366 (E_RNA) where: Base-Base interactions energy: -353.497 where: short stacking energy: -151.272 Base-Backbone interact. energy: 0.331 local terms energy: -206.956774 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -24.218 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -649.475937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.475937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.275937 (E_RNA) where: Base-Base interactions energy: -347.321 where: short stacking energy: -158.598 Base-Backbone interact. energy: 1.002 local terms energy: -196.956398 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -25.441 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: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -658.787800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.787800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.587800 (E_RNA) where: Base-Base interactions energy: -349.648 where: short stacking energy: -145.965 Base-Backbone interact. energy: 3.235 local terms energy: -206.174675 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -32.449 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1022.562382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.562382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.362382 (E_RNA) where: Base-Base interactions energy: -623.724 where: short stacking energy: -297.900 Base-Backbone interact. energy: -1.268 local terms energy: -291.370652 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -95.025 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -983.593522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.593522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.393522 (E_RNA) where: Base-Base interactions energy: -574.092 where: short stacking energy: -264.034 Base-Backbone interact. energy: -0.384 local terms energy: -302.917559 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -82.550 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -949.799114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.799114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.799114 (E_RNA) where: Base-Base interactions energy: -575.950 where: short stacking energy: -238.479 Base-Backbone interact. energy: -0.938 local terms energy: -264.911077 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -63.023 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -942.342431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.342431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.342431 (E_RNA) where: Base-Base interactions energy: -556.536 where: short stacking energy: -256.910 Base-Backbone interact. energy: -0.617 local terms energy: -277.189784 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -82.291 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -931.028290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.028290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.828290 (E_RNA) where: Base-Base interactions energy: -562.319 where: short stacking energy: -260.967 Base-Backbone interact. energy: -2.867 local terms energy: -259.641867 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -83.153 Dist. restrs. and SS energy: -106.200 (S_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: 279 Temperature: 1.150000 Total energy: -743.799179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.799179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.799179 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -194.084 Base-Backbone interact. energy: -1.697 local terms energy: -211.029825 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -41.042 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -724.885082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.885082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.285082 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -187.038 Base-Backbone interact. energy: -0.784 local terms energy: -218.856217 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -40.816 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -710.421711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.421711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421711 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -161.129 Base-Backbone interact. energy: -1.704 local terms energy: -210.486873 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -29.792 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -648.927184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.927184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.727184 (E_RNA) where: Base-Base interactions energy: -347.179 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.404 local terms energy: -195.144485 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -36.874 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -638.407338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.407338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.407338 (E_RNA) where: Base-Base interactions energy: -341.597 where: short stacking energy: -151.039 Base-Backbone interact. energy: -3.059 local terms energy: -194.750902 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -46.165 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1033.180036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.180036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.180036 (E_RNA) where: Base-Base interactions energy: -610.883 where: short stacking energy: -288.965 Base-Backbone interact. energy: -0.750 local terms energy: -313.546931 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -85.513 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -997.431171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.431171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.431171 (E_RNA) where: Base-Base interactions energy: -599.760 where: short stacking energy: -300.023 Base-Backbone interact. energy: -1.266 local terms energy: -288.404460 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -86.472 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -956.756748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.756748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.556748 (E_RNA) where: Base-Base interactions energy: -595.334 where: short stacking energy: -247.259 Base-Backbone interact. energy: -0.864 local terms energy: -254.358479 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -64.635 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -917.055976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.055976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.855976 (E_RNA) where: Base-Base interactions energy: -538.310 where: short stacking energy: -248.279 Base-Backbone interact. energy: 0.519 local terms energy: -273.064739 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -930.096802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.096802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.896802 (E_RNA) where: Base-Base interactions energy: -539.119 where: short stacking energy: -242.656 Base-Backbone interact. energy: -1.822 local terms energy: -282.955882 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -74.463 Dist. restrs. and SS energy: -106.200 (S_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: 280 Temperature: 1.150000 Total energy: -787.626313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.626313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.626313 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -207.612 Base-Backbone interact. energy: 1.945 local terms energy: -241.746495 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -56.202 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -727.502855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.502855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.502855 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -151.960 Base-Backbone interact. energy: 0.198 local terms energy: -206.802025 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -37.444 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: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -688.316599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.316599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.516599 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.611 local terms energy: -207.636505 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -36.079 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -690.903375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.903375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103375 (E_RNA) where: Base-Base interactions energy: -370.993 where: short stacking energy: -166.590 Base-Backbone interact. energy: 1.845 local terms energy: -220.956249 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -660.058034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.058034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858034 (E_RNA) where: Base-Base interactions energy: -367.247 where: short stacking energy: -178.530 Base-Backbone interact. energy: -0.494 local terms energy: -186.117113 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -34.124 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: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1026.353054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.353054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.153054 (E_RNA) where: Base-Base interactions energy: -605.056 where: short stacking energy: -294.751 Base-Backbone interact. energy: 0.918 local terms energy: -316.015144 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -90.556 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: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -975.480252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.480252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.280252 (E_RNA) where: Base-Base interactions energy: -596.726 where: short stacking energy: -255.531 Base-Backbone interact. energy: -1.192 local terms energy: -271.362415 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -75.705 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -977.675834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.675834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.475834 (E_RNA) where: Base-Base interactions energy: -576.009 where: short stacking energy: -265.738 Base-Backbone interact. energy: -1.649 local terms energy: -293.818616 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -83.132 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -981.169839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.169839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.169839 (E_RNA) where: Base-Base interactions energy: -597.858 where: short stacking energy: -271.421 Base-Backbone interact. energy: -1.675 local terms energy: -273.636750 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -83.073 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -892.543040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.543040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.543040 (E_RNA) where: Base-Base interactions energy: -520.624 where: short stacking energy: -241.865 Base-Backbone interact. energy: -0.779 local terms energy: -263.139772 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -71.394 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -774.666909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.666909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.266909 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -209.725 Base-Backbone interact. energy: -1.291 local terms energy: -240.328113 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -707.052741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.052741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852741 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -179.302 Base-Backbone interact. energy: 5.325 local terms energy: -214.812977 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -42.923 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -676.538487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.538487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.338487 (E_RNA) where: Base-Base interactions energy: -364.978 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.022 local terms energy: -205.337644 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: -106.200 (S_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: 281 Temperature: 1.300000 Total energy: -682.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709769 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -168.545 Base-Backbone interact. energy: 1.719 local terms energy: -217.353520 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -43.088 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -674.635624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.635624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835624 (E_RNA) where: Base-Base interactions energy: -365.163 where: short stacking energy: -152.277 Base-Backbone interact. energy: 0.147 local terms energy: -208.819081 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -31.115 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1020.622834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.622834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.422834 (E_RNA) where: Base-Base interactions energy: -597.549 where: short stacking energy: -277.064 Base-Backbone interact. energy: -2.819 local terms energy: -314.054491 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -91.098 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -994.639583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.639583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.439583 (E_RNA) where: Base-Base interactions energy: -598.092 where: short stacking energy: -251.940 Base-Backbone interact. energy: -1.253 local terms energy: -289.094999 where: bonds (distance) C4'-P energy: -59.158 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -74.341 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -992.859496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.859496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.659496 (E_RNA) where: Base-Base interactions energy: -598.910 where: short stacking energy: -268.889 Base-Backbone interact. energy: 0.471 local terms energy: -288.220535 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -83.372 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -951.552409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.552409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.552409 (E_RNA) where: Base-Base interactions energy: -573.961 where: short stacking energy: -261.344 Base-Backbone interact. energy: 0.331 local terms energy: -269.922113 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -78.469 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -924.580223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.580223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.180223 (E_RNA) where: Base-Base interactions energy: -538.787 where: short stacking energy: -249.753 Base-Backbone interact. energy: -0.181 local terms energy: -281.212580 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -81.173 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -759.210228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.210228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.010228 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -191.462 Base-Backbone interact. energy: -1.710 local terms energy: -231.537626 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -46.434 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -724.177758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.177758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.777758 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -190.505 Base-Backbone interact. energy: 0.213 local terms energy: -214.656948 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -58.521 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -687.623358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.623358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423358 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.476 local terms energy: -195.050688 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -33.360 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -678.538448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.538448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538448 (E_RNA) where: Base-Base interactions energy: -374.625 where: short stacking energy: -160.341 Base-Backbone interact. energy: -1.297 local terms energy: -194.616784 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -35.358 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -630.771688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.771688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971688 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -149.083 Base-Backbone interact. energy: 0.500 local terms energy: -181.536136 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -24.441 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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1020.744742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.744742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.544742 (E_RNA) where: Base-Base interactions energy: -614.818 where: short stacking energy: -299.345 Base-Backbone interact. energy: 2.348 local terms energy: -302.074950 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -90.466 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: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1002.273963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.273963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.073963 (E_RNA) where: Base-Base interactions energy: -604.062 where: short stacking energy: -279.903 Base-Backbone interact. energy: -1.012 local terms energy: -290.999965 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -87.509 Dist. restrs. and SS energy: -106.200 (S_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: 283 Temperature: 1.000000 Total energy: -965.216242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.216242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.216242 (E_RNA) where: Base-Base interactions energy: -577.709 where: short stacking energy: -235.525 Base-Backbone interact. energy: -1.280 local terms energy: -278.226697 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -71.815 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -954.846005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.846005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.646005 (E_RNA) where: Base-Base interactions energy: -564.876 where: short stacking energy: -263.543 Base-Backbone interact. energy: -1.233 local terms energy: -282.537157 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -77.844 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -921.714217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.714217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.314217 (E_RNA) where: Base-Base interactions energy: -534.544 where: short stacking energy: -254.095 Base-Backbone interact. energy: -0.377 local terms energy: -282.392540 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -78.793 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -752.393127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.393127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.193127 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -183.373 Base-Backbone interact. energy: -0.605 local terms energy: -235.486366 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -47.572 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: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -691.166842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.166842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966842 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -163.855 Base-Backbone interact. energy: 0.039 local terms energy: -210.388593 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -32.246 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -715.446848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.446848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446848 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -171.836 Base-Backbone interact. energy: -1.382 local terms energy: -218.714812 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -662.445524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.445524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245524 (E_RNA) where: Base-Base interactions energy: -362.862 where: short stacking energy: -151.206 Base-Backbone interact. energy: -1.371 local terms energy: -192.012478 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -636.747501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.747501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547501 (E_RNA) where: Base-Base interactions energy: -351.252 where: short stacking energy: -158.969 Base-Backbone interact. energy: -1.693 local terms energy: -186.602783 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -29.099 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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1012.376427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.376427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.376427 (E_RNA) where: Base-Base interactions energy: -592.952 where: short stacking energy: -277.763 Base-Backbone interact. energy: -0.412 local terms energy: -311.011903 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -89.029 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1000.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.857778 (E_RNA) where: Base-Base interactions energy: -586.149 where: short stacking energy: -269.590 Base-Backbone interact. energy: -1.520 local terms energy: -305.188807 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -89.019 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -982.306943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.306943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.106943 (E_RNA) where: Base-Base interactions energy: -576.398 where: short stacking energy: -284.499 Base-Backbone interact. energy: -0.308 local terms energy: -299.401164 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -82.018 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -936.586625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.586625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.386625 (E_RNA) where: Base-Base interactions energy: -570.276 where: short stacking energy: -235.370 Base-Backbone interact. energy: -2.167 local terms energy: -257.943512 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -64.722 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -892.632903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.632903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.632903 (E_RNA) where: Base-Base interactions energy: -513.177 where: short stacking energy: -245.178 Base-Backbone interact. energy: -0.461 local terms energy: -270.995013 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -72.543 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -734.622399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.622399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.422399 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -196.671 Base-Backbone interact. energy: 0.598 local terms energy: -216.903525 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -49.636 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -746.855430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.855430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.855430 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -180.531 Base-Backbone interact. energy: 0.121 local terms energy: -225.930835 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -43.165 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: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -655.335781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.335781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.135781 (E_RNA) where: Base-Base interactions energy: -348.365 where: short stacking energy: -155.610 Base-Backbone interact. energy: -1.636 local terms energy: -199.135491 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -24.767 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -702.118199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.118199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118199 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -182.134 Base-Backbone interact. energy: -1.294 local terms energy: -195.400326 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -33.928 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -651.003691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.003691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003691 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.852 local terms energy: -184.512182 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -34.698 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1026.719663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.719663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.319663 (E_RNA) where: Base-Base interactions energy: -609.290 where: short stacking energy: -286.619 Base-Backbone interact. energy: -0.579 local terms energy: -312.451304 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -94.347 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1014.132667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.132667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.932667 (E_RNA) where: Base-Base interactions energy: -621.398 where: short stacking energy: -290.835 Base-Backbone interact. energy: -0.649 local terms energy: -285.885282 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -90.673 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: 285 Temperature: 1.000000 Total energy: -977.704964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.704964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.704964 (E_RNA) where: Base-Base interactions energy: -562.131 where: short stacking energy: -273.578 Base-Backbone interact. energy: -1.502 local terms energy: -306.072327 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -87.596 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -941.964709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.964709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.764709 (E_RNA) where: Base-Base interactions energy: -550.738 where: short stacking energy: -261.381 Base-Backbone interact. energy: 1.004 local terms energy: -286.030842 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -40.041 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: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -919.887544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.887544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.887544 (E_RNA) where: Base-Base interactions energy: -571.803 where: short stacking energy: -221.070 Base-Backbone interact. energy: 1.172 local terms energy: -241.256982 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -34.753 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -767.940245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.940245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.540245 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -202.288 Base-Backbone interact. energy: -1.495 local terms energy: -223.938329 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -718.194090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.194090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.994090 (E_RNA) where: Base-Base interactions energy: -373.128 where: short stacking energy: -183.470 Base-Backbone interact. energy: -1.589 local terms energy: -237.277074 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: -106.200 (S_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: 285 Temperature: 1.250000 Total energy: -734.990671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.990671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.590671 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -176.189 Base-Backbone interact. energy: -1.204 local terms energy: -229.507851 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -637.994738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.994738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.594738 (E_RNA) where: Base-Base interactions energy: -349.181 where: short stacking energy: -150.235 Base-Backbone interact. energy: 1.024 local terms energy: -185.437831 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -20.728 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -649.653392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.653392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253392 (E_RNA) where: Base-Base interactions energy: -345.023 where: short stacking energy: -149.805 Base-Backbone interact. energy: -1.146 local terms energy: -199.084608 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -31.215 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1028.414201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.414201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.414201 (E_RNA) where: Base-Base interactions energy: -608.491 where: short stacking energy: -288.934 Base-Backbone interact. energy: -0.703 local terms energy: -311.220303 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -65.545 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -50.553 tors. eta vs tors. theta energy: -83.491 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: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1016.263352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.263352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.263352 (E_RNA) where: Base-Base interactions energy: -616.617 where: short stacking energy: -282.481 Base-Backbone interact. energy: -1.467 local terms energy: -290.179501 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -84.953 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -956.141033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.141033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.941033 (E_RNA) where: Base-Base interactions energy: -564.202 where: short stacking energy: -260.696 Base-Backbone interact. energy: -0.446 local terms energy: -285.293327 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -80.143 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: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -956.693469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.693469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.493469 (E_RNA) where: Base-Base interactions energy: -564.274 where: short stacking energy: -266.073 Base-Backbone interact. energy: -1.354 local terms energy: -284.865817 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -84.197 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -849.061356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.061356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.061356 (E_RNA) where: Base-Base interactions energy: -506.858 where: short stacking energy: -194.560 Base-Backbone interact. energy: -1.776 local terms energy: -232.427021 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -49.655 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -797.284866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.284866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.284866 (E_RNA) where: Base-Base interactions energy: -463.168 where: short stacking energy: -210.495 Base-Backbone interact. energy: 1.680 local terms energy: -236.796864 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -60.448 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: 286 Temperature: 1.200000 Total energy: -730.520283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.520283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.520283 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -179.709 Base-Backbone interact. energy: 0.199 local terms energy: -231.518162 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -50.235 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -698.282583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.282583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482583 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -175.405 Base-Backbone interact. energy: -1.041 local terms energy: -225.510749 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -43.202 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -665.778698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.778698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378699 (E_RNA) where: Base-Base interactions energy: -350.609 where: short stacking energy: -164.108 Base-Backbone interact. energy: 2.442 local terms energy: -213.211848 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -34.360 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -633.789004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.789004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.789004 (E_RNA) where: Base-Base interactions energy: -342.771 where: short stacking energy: -138.947 Base-Backbone interact. energy: -1.009 local terms energy: -182.008214 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -25.954 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1018.002576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.002576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.002576 (E_RNA) where: Base-Base interactions energy: -608.327 where: short stacking energy: -289.515 Base-Backbone interact. energy: -0.464 local terms energy: -301.210879 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -87.342 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1007.470173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.470173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.070173 (E_RNA) where: Base-Base interactions energy: -610.437 where: short stacking energy: -275.135 Base-Backbone interact. energy: 0.147 local terms energy: -292.780534 where: bonds (distance) C4'-P energy: -58.411 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -62.350 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -82.550 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -956.358947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.358947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.358947 (E_RNA) where: Base-Base interactions energy: -557.648 where: short stacking energy: -267.473 Base-Backbone interact. energy: 1.711 local terms energy: -292.422115 where: bonds (distance) C4'-P energy: -57.851 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -77.195 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: 287 Temperature: 1.050000 Total energy: -959.610409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.610409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.410409 (E_RNA) where: Base-Base interactions energy: -568.527 where: short stacking energy: -267.747 Base-Backbone interact. energy: -1.418 local terms energy: -283.465078 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -79.810 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -857.344733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.344733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.944733 (E_RNA) where: Base-Base interactions energy: -507.994 where: short stacking energy: -219.593 Base-Backbone interact. energy: 0.568 local terms energy: -245.518907 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -58.216 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -775.122833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.122833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.522833 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -183.801 Base-Backbone interact. energy: -0.781 local terms energy: -244.730162 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -46.263 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -732.387583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.387583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.987583 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -175.201 Base-Backbone interact. energy: -1.735 local terms energy: -229.211456 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -38.506 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -706.640934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.640934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440934 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -173.310 Base-Backbone interact. energy: -1.380 local terms energy: -193.452059 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -36.328 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -710.323293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.323293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123293 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -178.836 Base-Backbone interact. energy: -0.071 local terms energy: -211.052342 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -42.574 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: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -646.385930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.385930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985930 (E_RNA) where: Base-Base interactions energy: -352.144 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.271 local terms energy: -189.571308 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1021.990204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.990204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.790204 (E_RNA) where: Base-Base interactions energy: -617.090 where: short stacking energy: -272.872 Base-Backbone interact. energy: 0.615 local terms energy: -299.315341 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -80.785 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -994.400259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.000259 (E_RNA) where: Base-Base interactions energy: -598.710 where: short stacking energy: -282.006 Base-Backbone interact. energy: -0.536 local terms energy: -290.753895 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -86.751 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -972.664213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.664213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.464213 (E_RNA) where: Base-Base interactions energy: -566.388 where: short stacking energy: -280.389 Base-Backbone interact. energy: -1.913 local terms energy: -298.162894 where: bonds (distance) C4'-P energy: -56.916 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -82.610 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -932.910522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.910522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.910522 (E_RNA) where: Base-Base interactions energy: -557.960 where: short stacking energy: -250.069 Base-Backbone interact. energy: -0.327 local terms energy: -266.623599 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -76.880 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: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -853.307512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.307512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.307512 (E_RNA) where: Base-Base interactions energy: -489.119 where: short stacking energy: -203.408 Base-Backbone interact. energy: -1.834 local terms energy: -254.354974 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -55.773 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -804.552885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.552885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.352885 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -225.359 Base-Backbone interact. energy: 2.477 local terms energy: -254.826035 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -61.791 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -726.224788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.224788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.024788 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.522 local terms energy: -213.161783 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -30.465 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -713.430236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.430236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030236 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.597 local terms energy: -210.784259 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: -104.400 (S_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: 288 Temperature: 1.300000 Total energy: -684.077539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.077539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077539 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.576 local terms energy: -220.209950 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -39.582 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -641.554839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.554839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.554839 (E_RNA) where: Base-Base interactions energy: -349.843 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.239 local terms energy: -183.472458 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -27.814 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: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1024.196541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.196541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.196541 (E_RNA) where: Base-Base interactions energy: -614.615 where: short stacking energy: -273.823 Base-Backbone interact. energy: 0.213 local terms energy: -301.794259 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -51.272 tors. eta vs tors. theta energy: -79.421 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -998.390086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.390086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.390086 (E_RNA) where: Base-Base interactions energy: -587.896 where: short stacking energy: -285.061 Base-Backbone interact. energy: -0.829 local terms energy: -301.664976 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -88.876 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -989.434107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.434107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.234107 (E_RNA) where: Base-Base interactions energy: -575.305 where: short stacking energy: -276.447 Base-Backbone interact. energy: -0.401 local terms energy: -307.528554 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -85.844 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: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -933.986640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.986640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.586640 (E_RNA) where: Base-Base interactions energy: -550.341 where: short stacking energy: -263.846 Base-Backbone interact. energy: -0.242 local terms energy: -279.003943 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -77.076 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -860.680525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.680525 (E_RNA) where: Base-Base interactions energy: -508.042 where: short stacking energy: -201.672 Base-Backbone interact. energy: -1.450 local terms energy: -243.189170 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -743.948587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.948587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.548587 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -196.520 Base-Backbone interact. energy: 0.406 local terms energy: -233.961910 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -746.414909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.414909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.414909 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -194.305 Base-Backbone interact. energy: -0.618 local terms energy: -226.466302 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -49.161 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -697.515105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.515105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115105 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -180.948 Base-Backbone interact. energy: -0.327 local terms energy: -223.574836 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -44.474 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -667.502156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.502156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302156 (E_RNA) where: Base-Base interactions energy: -349.021 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.527 local terms energy: -211.754296 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: -106.200 (S_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: 289 Temperature: 1.350000 Total energy: -631.648853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.648853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.448853 (E_RNA) where: Base-Base interactions energy: -337.605 where: short stacking energy: -146.890 Base-Backbone interact. energy: 0.155 local terms energy: -187.998513 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -35.430 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: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1029.415840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.415840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.215840 (E_RNA) where: Base-Base interactions energy: -605.375 where: short stacking energy: -287.382 Base-Backbone interact. energy: -2.808 local terms energy: -315.032931 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -87.945 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1000.774105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.774105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.574105 (E_RNA) where: Base-Base interactions energy: -614.883 where: short stacking energy: -268.902 Base-Backbone interact. energy: -0.909 local terms energy: -278.782110 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -72.248 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -938.795085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.795085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.795085 (E_RNA) where: Base-Base interactions energy: -554.349 where: short stacking energy: -263.731 Base-Backbone interact. energy: -1.317 local terms energy: -275.129159 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -72.102 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -921.132429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.132429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.932429 (E_RNA) where: Base-Base interactions energy: -531.205 where: short stacking energy: -243.543 Base-Backbone interact. energy: -1.991 local terms energy: -281.736654 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -73.101 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -858.223472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.223472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.223472 (E_RNA) where: Base-Base interactions energy: -502.709 where: short stacking energy: -205.601 Base-Backbone interact. energy: -0.838 local terms energy: -246.676250 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -47.752 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -714.726619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.726619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.926619 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -191.069 Base-Backbone interact. energy: 1.842 local terms energy: -234.747396 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -39.896 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: 290 Temperature: 1.200000 Total energy: -728.475982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.475982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.275982 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -182.752 Base-Backbone interact. energy: -1.477 local terms energy: -226.636312 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -41.256 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -728.026191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.026191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.426191 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -189.139 Base-Backbone interact. energy: -0.337 local terms energy: -214.828772 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: -102.600 (S_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: 290 Temperature: 1.300000 Total energy: -705.477690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.477690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277690 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.834 local terms energy: -219.089089 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -30.524 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -606.664033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.664033 (E_RNA) where: Base-Base interactions energy: -327.404 where: short stacking energy: -129.465 Base-Backbone interact. energy: 0.206 local terms energy: -171.466052 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -21.384 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1021.694923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.694923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.694923 (E_RNA) where: Base-Base interactions energy: -608.643 where: short stacking energy: -282.409 Base-Backbone interact. energy: -1.641 local terms energy: -303.411825 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -84.201 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1012.006495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.006495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.806495 (E_RNA) where: Base-Base interactions energy: -614.544 where: short stacking energy: -281.212 Base-Backbone interact. energy: -2.391 local terms energy: -288.871846 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -79.753 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -953.621435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.621435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.621435 (E_RNA) where: Base-Base interactions energy: -565.783 where: short stacking energy: -273.383 Base-Backbone interact. energy: -0.760 local terms energy: -279.078818 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -75.533 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -924.816952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.816952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.616952 (E_RNA) where: Base-Base interactions energy: -548.405 where: short stacking energy: -264.763 Base-Backbone interact. energy: -0.598 local terms energy: -269.614409 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -74.309 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -844.471104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.471104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.271104 (E_RNA) where: Base-Base interactions energy: -510.927 where: short stacking energy: -210.774 Base-Backbone interact. energy: -1.837 local terms energy: -225.507291 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -50.582 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -730.828867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.828867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.428867 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -186.931 Base-Backbone interact. energy: -0.604 local terms energy: -218.904652 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -47.896 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: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -712.712341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.712341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712341 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -176.650 Base-Backbone interact. energy: -0.018 local terms energy: -230.929181 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -45.166 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -724.144180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.144180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.944180 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -193.308 Base-Backbone interact. energy: -1.131 local terms energy: -215.764155 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: -106.200 (S_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: 291 Temperature: 1.300000 Total energy: -683.948203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.948203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548203 (E_RNA) where: Base-Base interactions energy: -374.878 where: short stacking energy: -165.889 Base-Backbone interact. energy: 1.257 local terms energy: -205.927214 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: -104.400 (S_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: 291 Temperature: 1.350000 Total energy: -602.621716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.621716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.421716 (E_RNA) where: Base-Base interactions energy: -310.657 where: short stacking energy: -131.441 Base-Backbone interact. energy: 0.517 local terms energy: -186.281583 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: -106.200 (S_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: 292 Temperature: 0.900000 Total energy: -1031.059402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.059402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.059402 (E_RNA) where: Base-Base interactions energy: -606.393 where: short stacking energy: -272.918 Base-Backbone interact. energy: -0.960 local terms energy: -315.705852 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -80.878 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -988.347848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.347848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.347848 (E_RNA) where: Base-Base interactions energy: -578.681 where: short stacking energy: -280.171 Base-Backbone interact. energy: -0.865 local terms energy: -300.801121 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -59.551 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -86.576 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -946.765769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.765769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.765769 (E_RNA) where: Base-Base interactions energy: -562.626 where: short stacking energy: -259.313 Base-Backbone interact. energy: 2.506 local terms energy: -278.645795 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -74.499 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -928.578919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.578919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.378919 (E_RNA) where: Base-Base interactions energy: -558.648 where: short stacking energy: -267.125 Base-Backbone interact. energy: 0.843 local terms energy: -264.573567 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -80.741 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: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -873.332693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.332693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.132693 (E_RNA) where: Base-Base interactions energy: -525.418 where: short stacking energy: -213.297 Base-Backbone interact. energy: 0.179 local terms energy: -241.893245 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: -106.200 (S_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: 292 Temperature: 1.150000 Total energy: -754.527720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.527720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.527720 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -181.877 Base-Backbone interact. energy: 0.985 local terms energy: -227.565335 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -42.687 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -753.462289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.462289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.462289 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -190.371 Base-Backbone interact. energy: -0.057 local terms energy: -227.390281 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -51.352 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -680.609576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.609576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609576 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -155.411 Base-Backbone interact. energy: 1.612 local terms energy: -215.897932 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -633.396938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.396938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996938 (E_RNA) where: Base-Base interactions energy: -329.178 where: short stacking energy: -151.338 Base-Backbone interact. energy: 1.585 local terms energy: -201.404203 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -639.533930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.533930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.133930 (E_RNA) where: Base-Base interactions energy: -335.058 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.511 local terms energy: -199.564963 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: -104.400 (S_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: 293 Temperature: 0.900000 Total energy: -1032.263380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.263380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.263380 (E_RNA) where: Base-Base interactions energy: -608.530 where: short stacking energy: -279.975 Base-Backbone interact. energy: -1.311 local terms energy: -314.422084 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -65.201 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -85.781 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -987.978079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.978079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.978079 (E_RNA) where: Base-Base interactions energy: -583.389 where: short stacking energy: -276.612 Base-Backbone interact. energy: -0.120 local terms energy: -296.469885 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -88.264 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -960.618962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.618962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.018962 (E_RNA) where: Base-Base interactions energy: -560.945 where: short stacking energy: -262.578 Base-Backbone interact. energy: -0.718 local terms energy: -296.355747 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: -102.600 (S_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: 293 Temperature: 1.050000 Total energy: -871.738894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.738894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.738894 (E_RNA) where: Base-Base interactions energy: -509.099 where: short stacking energy: -199.332 Base-Backbone interact. energy: -0.329 local terms energy: -254.310317 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -57.535 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: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -931.321590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.321590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.921590 (E_RNA) where: Base-Base interactions energy: -545.746 where: short stacking energy: -260.193 Base-Backbone interact. energy: -1.028 local terms energy: -280.147299 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -85.378 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -771.046148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.046148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.846148 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -200.023 Base-Backbone interact. energy: -0.799 local terms energy: -244.398435 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -769.051797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.051797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.651797 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -202.915 Base-Backbone interact. energy: 0.126 local terms energy: -254.555054 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -46.177 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: 293 Temperature: 1.250000 Total energy: -656.561083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.561083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561083 (E_RNA) where: Base-Base interactions energy: -346.806 where: short stacking energy: -145.183 Base-Backbone interact. energy: 1.926 local terms energy: -203.681476 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -36.140 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -639.656333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.656333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256333 (E_RNA) where: Base-Base interactions energy: -353.756 where: short stacking energy: -154.524 Base-Backbone interact. energy: 0.240 local terms energy: -181.740570 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -20.251 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -644.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.471957 (E_RNA) where: Base-Base interactions energy: -336.135 where: short stacking energy: -144.335 Base-Backbone interact. energy: 0.214 local terms energy: -202.551140 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -30.105 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: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1023.983466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.983466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.983466 (E_RNA) where: Base-Base interactions energy: -611.811 where: short stacking energy: -279.202 Base-Backbone interact. energy: -0.641 local terms energy: -303.531607 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -87.197 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -996.129872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.129872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.929872 (E_RNA) where: Base-Base interactions energy: -601.051 where: short stacking energy: -278.554 Base-Backbone interact. energy: -0.394 local terms energy: -288.484756 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -87.206 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -944.731138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.731138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.731138 (E_RNA) where: Base-Base interactions energy: -546.903 where: short stacking energy: -267.488 Base-Backbone interact. energy: -0.658 local terms energy: -289.170300 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -82.501 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -890.862926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.862926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.462926 (E_RNA) where: Base-Base interactions energy: -532.249 where: short stacking energy: -210.120 Base-Backbone interact. energy: -2.219 local terms energy: -251.994410 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -45.310 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -899.622410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.622410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.022410 (E_RNA) where: Base-Base interactions energy: -532.759 where: short stacking energy: -260.206 Base-Backbone interact. energy: 2.610 local terms energy: -266.873020 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -80.662 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -765.208633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.208633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.008633 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -204.910 Base-Backbone interact. energy: -1.447 local terms energy: -232.156638 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -53.254 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -732.659248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.659248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.259248 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -184.772 Base-Backbone interact. energy: -0.440 local terms energy: -226.618408 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -45.075 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: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -657.345430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.345430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145430 (E_RNA) where: Base-Base interactions energy: -363.282 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.139 local terms energy: -187.724584 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -17.638 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: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -649.425891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.425891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.225891 (E_RNA) where: Base-Base interactions energy: -340.546 where: short stacking energy: -145.180 Base-Backbone interact. energy: -1.196 local terms energy: -201.484093 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -26.956 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: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -630.930781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.930781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930781 (E_RNA) where: Base-Base interactions energy: -350.110 where: short stacking energy: -145.385 Base-Backbone interact. energy: 0.174 local terms energy: -172.995502 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -18.064 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1019.183084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.183084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.983084 (E_RNA) where: Base-Base interactions energy: -602.616 where: short stacking energy: -273.330 Base-Backbone interact. energy: -1.236 local terms energy: -309.130862 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -67.930 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -80.871 Dist. restrs. and SS energy: -106.200 (S_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: 295 Temperature: 0.950000 Total energy: -1002.825696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.825696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.625696 (E_RNA) where: Base-Base interactions energy: -591.026 where: short stacking energy: -286.192 Base-Backbone interact. energy: -1.708 local terms energy: -303.891030 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -56.569 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -86.379 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -937.637313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.637313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.437313 (E_RNA) where: Base-Base interactions energy: -557.185 where: short stacking energy: -263.858 Base-Backbone interact. energy: -0.245 local terms energy: -274.007185 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -74.469 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -936.217724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.217724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.017724 (E_RNA) where: Base-Base interactions energy: -547.014 where: short stacking energy: -259.404 Base-Backbone interact. energy: 1.165 local terms energy: -284.168265 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -77.205 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -863.223894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.223894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.823894 (E_RNA) where: Base-Base interactions energy: -521.502 where: short stacking energy: -209.026 Base-Backbone interact. energy: 2.829 local terms energy: -240.150929 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -52.748 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -761.874341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.874341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.274341 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -210.779 Base-Backbone interact. energy: -0.540 local terms energy: -227.330495 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: -102.600 (S_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: 295 Temperature: 1.200000 Total energy: -760.211318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.211318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.211318 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -205.427 Base-Backbone interact. energy: -1.195 local terms energy: -226.337678 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -55.191 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -684.889561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.889561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489561 (E_RNA) where: Base-Base interactions energy: -368.129 where: short stacking energy: -168.862 Base-Backbone interact. energy: -1.115 local terms energy: -211.244683 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -33.174 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: 295 Temperature: 1.300000 Total energy: -616.759245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.759245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.759245 (E_RNA) where: Base-Base interactions energy: -326.951 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.143 local terms energy: -181.665235 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: -108.000 (S_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: 295 Temperature: 1.350000 Total energy: -617.205780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.205780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.005780 (E_RNA) where: Base-Base interactions energy: -339.383 where: short stacking energy: -140.087 Base-Backbone interact. energy: -1.956 local terms energy: -178.666349 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -20.057 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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1026.046361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.046361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.046361 (E_RNA) where: Base-Base interactions energy: -608.817 where: short stacking energy: -289.952 Base-Backbone interact. energy: -0.255 local terms energy: -308.973960 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -66.146 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -93.160 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: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -997.867763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.867763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.867763 (E_RNA) where: Base-Base interactions energy: -612.291 where: short stacking energy: -286.067 Base-Backbone interact. energy: 2.338 local terms energy: -279.914467 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -84.480 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -965.830588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.630588 (E_RNA) where: Base-Base interactions energy: -585.376 where: short stacking energy: -292.334 Base-Backbone interact. energy: 0.088 local terms energy: -274.342178 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -80.154 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -935.941740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.941740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.941740 (E_RNA) where: Base-Base interactions energy: -550.879 where: short stacking energy: -263.430 Base-Backbone interact. energy: 0.449 local terms energy: -277.511679 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -850.135580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.135580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.735580 (E_RNA) where: Base-Base interactions energy: -524.820 where: short stacking energy: -200.464 Base-Backbone interact. energy: -0.172 local terms energy: -220.743692 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -760.142934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.142934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.142934 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -208.243 Base-Backbone interact. energy: -1.091 local terms energy: -222.884621 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -54.460 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -748.835967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.835967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.835967 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -174.923 Base-Backbone interact. energy: -0.865 local terms energy: -234.936680 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -45.351 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -684.032946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.032946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832946 (E_RNA) where: Base-Base interactions energy: -367.929 where: short stacking energy: -170.275 Base-Backbone interact. energy: 0.265 local terms energy: -210.168358 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.998 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -665.240932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.240932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.440932 (E_RNA) where: Base-Base interactions energy: -346.028 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.312 local terms energy: -218.101018 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -34.605 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: 296 Temperature: 1.350000 Total energy: -627.182361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.182361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982361 (E_RNA) where: Base-Base interactions energy: -341.291 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.317 local terms energy: -179.375110 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: -106.200 (S_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: 297 Temperature: 0.900000 Total energy: -1027.462998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.462998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.462998 (E_RNA) where: Base-Base interactions energy: -617.449 where: short stacking energy: -289.219 Base-Backbone interact. energy: -1.220 local terms energy: -300.794111 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -90.823 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -976.602912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.602912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.602912 (E_RNA) where: Base-Base interactions energy: -578.099 where: short stacking energy: -277.688 Base-Backbone interact. energy: -0.546 local terms energy: -289.957711 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -82.454 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -972.293772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.293772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.293772 (E_RNA) where: Base-Base interactions energy: -592.032 where: short stacking energy: -273.902 Base-Backbone interact. energy: -0.433 local terms energy: -271.828760 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -78.238 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -938.016527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.016527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.016527 (E_RNA) where: Base-Base interactions energy: -554.989 where: short stacking energy: -267.424 Base-Backbone interact. energy: 1.964 local terms energy: -276.991554 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -80.479 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -868.582608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.582608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.382608 (E_RNA) where: Base-Base interactions energy: -506.824 where: short stacking energy: -222.093 Base-Backbone interact. energy: -2.032 local terms energy: -253.526894 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -57.850 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -766.519408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.519408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.319408 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -180.558 Base-Backbone interact. energy: 0.190 local terms energy: -227.925051 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -35.957 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -746.190778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.190778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.990778 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -207.543 Base-Backbone interact. energy: 3.152 local terms energy: -215.128784 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -48.622 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -693.412023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.412023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812023 (E_RNA) where: Base-Base interactions energy: -370.123 where: short stacking energy: -162.901 Base-Backbone interact. energy: 3.138 local terms energy: -223.827585 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: -102.600 (S_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: 297 Temperature: 1.300000 Total energy: -691.826917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.826917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426917 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.163 local terms energy: -203.333745 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: -104.400 (S_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: 297 Temperature: 1.350000 Total energy: -620.637022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.637022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.437022 (E_RNA) where: Base-Base interactions energy: -325.029 where: short stacking energy: -140.746 Base-Backbone interact. energy: 1.823 local terms energy: -200.230861 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -34.107 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: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1029.339402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.339402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.339402 (E_RNA) where: Base-Base interactions energy: -609.306 where: short stacking energy: -287.288 Base-Backbone interact. energy: -2.218 local terms energy: -309.815248 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -90.750 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1000.101719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.101719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.101719 (E_RNA) where: Base-Base interactions energy: -574.896 where: short stacking energy: -284.685 Base-Backbone interact. energy: -0.560 local terms energy: -316.644930 where: bonds (distance) C4'-P energy: -61.597 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -90.698 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: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -989.127130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.127130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.127130 (E_RNA) where: Base-Base interactions energy: -597.792 where: short stacking energy: -275.129 Base-Backbone interact. energy: -0.873 local terms energy: -282.461702 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -73.843 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -934.414644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.414644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.414644 (E_RNA) where: Base-Base interactions energy: -535.000 where: short stacking energy: -254.871 Base-Backbone interact. energy: -0.317 local terms energy: -291.097480 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -82.690 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -826.404590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.404590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.404590 (E_RNA) where: Base-Base interactions energy: -457.467 where: short stacking energy: -207.047 Base-Backbone interact. energy: 0.098 local terms energy: -261.035352 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -61.551 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -815.781081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.781081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.581081 (E_RNA) where: Base-Base interactions energy: -489.660 where: short stacking energy: -206.557 Base-Backbone interact. energy: 0.873 local terms energy: -220.793672 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -27.289 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -740.173375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.173375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.573375 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -200.613 Base-Backbone interact. energy: -0.700 local terms energy: -216.646499 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: -102.600 (S_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: 298 Temperature: 1.250000 Total energy: -691.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.112356 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -167.442 Base-Backbone interact. energy: 0.066 local terms energy: -217.004889 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -671.761085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.761085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361085 (E_RNA) where: Base-Base interactions energy: -361.727 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.844 local terms energy: -204.790234 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -36.057 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -639.745953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.745953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.145953 (E_RNA) where: Base-Base interactions energy: -336.041 where: short stacking energy: -145.958 Base-Backbone interact. energy: -1.035 local terms energy: -200.069927 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -27.782 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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1028.834134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.834134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.634134 (E_RNA) where: Base-Base interactions energy: -616.624 where: short stacking energy: -288.904 Base-Backbone interact. energy: -1.093 local terms energy: -304.917247 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -86.314 Dist. restrs. and SS energy: -106.200 (S_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: 299 Temperature: 0.950000 Total energy: -998.876758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.876758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.876758 (E_RNA) where: Base-Base interactions energy: -584.600 where: short stacking energy: -285.371 Base-Backbone interact. energy: -0.952 local terms energy: -305.324357 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -89.771 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -964.217127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.217127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.217127 (E_RNA) where: Base-Base interactions energy: -578.982 where: short stacking energy: -253.934 Base-Backbone interact. energy: -1.059 local terms energy: -276.176070 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -70.521 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -945.523467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.523467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.523467 (E_RNA) where: Base-Base interactions energy: -565.787 where: short stacking energy: -279.475 Base-Backbone interact. energy: -0.179 local terms energy: -271.557843 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -84.899 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -872.123350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.123350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.723350 (E_RNA) where: Base-Base interactions energy: -516.069 where: short stacking energy: -246.780 Base-Backbone interact. energy: -0.916 local terms energy: -250.738233 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: -104.400 (S_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: 299 Temperature: 1.150000 Total energy: -787.462327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.462327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.262327 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -214.780 Base-Backbone interact. energy: -1.687 local terms energy: -249.603375 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -65.079 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: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -785.836001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.836001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.636001 (E_RNA) where: Base-Base interactions energy: -471.561 where: short stacking energy: -204.274 Base-Backbone interact. energy: -1.215 local terms energy: -206.860565 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -48.914 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -683.409978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.409978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209978 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -181.254 Base-Backbone interact. energy: 0.708 local terms energy: -217.371797 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: -106.200 (S_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: 299 Temperature: 1.300000 Total energy: -648.381213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.381213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.181213 (E_RNA) where: Base-Base interactions energy: -350.206 where: short stacking energy: -146.174 Base-Backbone interact. energy: 0.799 local terms energy: -192.774433 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -33.216 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -648.663676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.663676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.263676 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -163.146 Base-Backbone interact. energy: 1.228 local terms energy: -183.157409 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1023.664308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.664308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.464308 (E_RNA) where: Base-Base interactions energy: -603.733 where: short stacking energy: -302.246 Base-Backbone interact. energy: 0.233 local terms energy: -313.965172 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -88.750 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -963.921606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.921606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.321606 (E_RNA) where: Base-Base interactions energy: -572.657 where: short stacking energy: -281.086 Base-Backbone interact. energy: -0.581 local terms energy: -288.083667 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -79.424 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -970.067816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.067816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.067816 (E_RNA) where: Base-Base interactions energy: -578.011 where: short stacking energy: -270.954 Base-Backbone interact. energy: 1.738 local terms energy: -285.794134 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -80.334 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -957.477723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.477723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.077723 (E_RNA) where: Base-Base interactions energy: -575.998 where: short stacking energy: -282.579 Base-Backbone interact. energy: -1.723 local terms energy: -275.356461 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -82.779 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -843.434159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.434159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.034159 (E_RNA) where: Base-Base interactions energy: -486.172 where: short stacking energy: -223.720 Base-Backbone interact. energy: -0.959 local terms energy: -251.903222 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -58.477 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -759.982773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.982773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.982773 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -204.472 Base-Backbone interact. energy: -0.672 local terms energy: -232.461602 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -59.608 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -795.809448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.809448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.609448 (E_RNA) where: Base-Base interactions energy: -475.436 where: short stacking energy: -199.538 Base-Backbone interact. energy: -1.558 local terms energy: -212.615252 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -55.061 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -696.134452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.134452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934452 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -178.308 Base-Backbone interact. energy: 3.365 local terms energy: -209.297625 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -41.628 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -678.475570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.475570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275570 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.824 local terms energy: -188.077610 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -38.842 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -635.117118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.117118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.117118 (E_RNA) where: Base-Base interactions energy: -342.067 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.558 local terms energy: -184.492498 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1029.886815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.886815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.886815 (E_RNA) where: Base-Base interactions energy: -611.231 where: short stacking energy: -287.467 Base-Backbone interact. energy: -0.397 local terms energy: -310.258620 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -89.430 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -984.791529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.791529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.791529 (E_RNA) where: Base-Base interactions energy: -575.297 where: short stacking energy: -299.493 Base-Backbone interact. energy: -2.198 local terms energy: -299.296856 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -64.571 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -84.505 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: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -966.912570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.912570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.912570 (E_RNA) where: Base-Base interactions energy: -574.203 where: short stacking energy: -256.118 Base-Backbone interact. energy: -0.371 local terms energy: -284.338977 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -74.909 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -971.076450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.076450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.876450 (E_RNA) where: Base-Base interactions energy: -578.160 where: short stacking energy: -282.808 Base-Backbone interact. energy: -0.187 local terms energy: -286.529124 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -83.613 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -808.880951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.880951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.080951 (E_RNA) where: Base-Base interactions energy: -450.509 where: short stacking energy: -215.077 Base-Backbone interact. energy: -0.487 local terms energy: -257.085086 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -65.065 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -810.395571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.395571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.995571 (E_RNA) where: Base-Base interactions energy: -472.898 where: short stacking energy: -199.178 Base-Backbone interact. energy: -1.522 local terms energy: -231.575115 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -759.556329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.556329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.356329 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -208.076 Base-Backbone interact. energy: 0.001 local terms energy: -231.612307 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -723.716543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.716543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.516543 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -195.404 Base-Backbone interact. energy: 6.011 local terms energy: -226.403654 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: -106.200 (S_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: 301 Temperature: 1.300000 Total energy: -638.883920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.883920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.683920 (E_RNA) where: Base-Base interactions energy: -341.751 where: short stacking energy: -145.041 Base-Backbone interact. energy: 0.867 local terms energy: -191.799923 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -32.810 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: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -673.899102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.899102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899102 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.997 local terms energy: -195.177784 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -37.255 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -981.925245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.925245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.725245 (E_RNA) where: Base-Base interactions energy: -577.299 where: short stacking energy: -273.039 Base-Backbone interact. energy: -1.289 local terms energy: -297.136788 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -75.708 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: 302 Temperature: 0.950000 Total energy: -995.356664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.356664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.356664 (E_RNA) where: Base-Base interactions energy: -591.230 where: short stacking energy: -279.133 Base-Backbone interact. energy: -0.648 local terms energy: -295.479162 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -81.968 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -959.429520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.429520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.229520 (E_RNA) where: Base-Base interactions energy: -589.892 where: short stacking energy: -260.831 Base-Backbone interact. energy: -0.339 local terms energy: -262.998426 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -73.738 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -936.801818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.801818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.801818 (E_RNA) where: Base-Base interactions energy: -552.439 where: short stacking energy: -263.801 Base-Backbone interact. energy: 1.732 local terms energy: -278.094736 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -77.699 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -841.314252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.314252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.714252 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -216.502 Base-Backbone interact. energy: -0.110 local terms energy: -274.684503 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -63.516 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -826.683576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.683576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.683576 (E_RNA) where: Base-Base interactions energy: -481.931 where: short stacking energy: -198.271 Base-Backbone interact. energy: -0.961 local terms energy: -235.791754 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -51.875 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -765.815417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.815417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.615417 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -190.556 Base-Backbone interact. energy: -0.077 local terms energy: -248.043589 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -49.025 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: 302 Temperature: 1.250000 Total energy: -713.578949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.578949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578949 (E_RNA) where: Base-Base interactions energy: -402.188 where: short stacking energy: -187.899 Base-Backbone interact. energy: 0.311 local terms energy: -203.701569 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -45.932 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -665.525477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.525477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125477 (E_RNA) where: Base-Base interactions energy: -361.343 where: short stacking energy: -158.726 Base-Backbone interact. energy: 1.467 local terms energy: -201.249600 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -647.195339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.195339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595339 (E_RNA) where: Base-Base interactions energy: -338.189 where: short stacking energy: -153.662 Base-Backbone interact. energy: 0.222 local terms energy: -206.628215 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: -102.600 (S_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: 303 Temperature: 0.900000 Total energy: -1010.378571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.378571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.378571 (E_RNA) where: Base-Base interactions energy: -590.934 where: short stacking energy: -295.605 Base-Backbone interact. energy: -2.049 local terms energy: -309.395338 where: bonds (distance) C4'-P energy: -63.507 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -86.121 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: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -998.811037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.811037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.411037 (E_RNA) where: Base-Base interactions energy: -592.911 where: short stacking energy: -291.771 Base-Backbone interact. energy: -1.020 local terms energy: -300.479493 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -67.315 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -87.514 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -967.991989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.991989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.791989 (E_RNA) where: Base-Base interactions energy: -584.595 where: short stacking energy: -256.098 Base-Backbone interact. energy: -0.704 local terms energy: -276.493132 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -78.146 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -938.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.831234 (E_RNA) where: Base-Base interactions energy: -559.701 where: short stacking energy: -271.841 Base-Backbone interact. energy: -0.455 local terms energy: -270.674895 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -75.894 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -858.031033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.031033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.631033 (E_RNA) where: Base-Base interactions energy: -494.184 where: short stacking energy: -239.211 Base-Backbone interact. energy: -0.840 local terms energy: -258.606926 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -74.800 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: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -849.862407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.862407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.862407 (E_RNA) where: Base-Base interactions energy: -521.637 where: short stacking energy: -224.261 Base-Backbone interact. energy: -0.386 local terms energy: -219.839878 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -731.144801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.144801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.944801 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -184.343 Base-Backbone interact. energy: -0.604 local terms energy: -238.711897 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -44.711 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: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -723.067208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.067208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.867208 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -178.601 Base-Backbone interact. energy: -1.822 local terms energy: -214.078480 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -47.125 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -620.664336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.664336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.264336 (E_RNA) where: Base-Base interactions energy: -347.733 where: short stacking energy: -150.644 Base-Backbone interact. energy: 0.278 local terms energy: -168.809229 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -633.756693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.756693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556693 (E_RNA) where: Base-Base interactions energy: -327.375 where: short stacking energy: -143.062 Base-Backbone interact. energy: 0.737 local terms energy: -200.918362 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: -106.200 (S_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: 304 Temperature: 0.900000 Total energy: -990.290718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.290718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.090718 (E_RNA) where: Base-Base interactions energy: -580.373 where: short stacking energy: -283.607 Base-Backbone interact. energy: -0.902 local terms energy: -302.815167 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -87.193 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1010.836527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.836527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.836527 (E_RNA) where: Base-Base interactions energy: -591.542 where: short stacking energy: -295.589 Base-Backbone interact. energy: -0.578 local terms energy: -310.716176 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -90.450 Dist. restrs. and SS energy: -108.000 (S_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: 304 Temperature: 1.000000 Total energy: -967.747029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.747029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.547029 (E_RNA) where: Base-Base interactions energy: -585.075 where: short stacking energy: -272.376 Base-Backbone interact. energy: 1.003 local terms energy: -277.474537 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -73.367 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -929.681716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.681716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.481716 (E_RNA) where: Base-Base interactions energy: -540.006 where: short stacking energy: -256.221 Base-Backbone interact. energy: -0.852 local terms energy: -282.623316 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -78.582 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: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -869.276740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.276740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.076740 (E_RNA) where: Base-Base interactions energy: -507.064 where: short stacking energy: -238.318 Base-Backbone interact. energy: -2.095 local terms energy: -253.918002 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -62.628 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: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -841.282607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.282607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.082607 (E_RNA) where: Base-Base interactions energy: -492.484 where: short stacking energy: -212.267 Base-Backbone interact. energy: 0.701 local terms energy: -243.298961 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -63.870 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: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -756.675822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.675822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.675822 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -196.647 Base-Backbone interact. energy: -1.878 local terms energy: -229.252028 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -724.486906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.486906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.286906 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -184.557 Base-Backbone interact. energy: -0.710 local terms energy: -222.536851 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -46.862 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -699.671949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.671949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.271949 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -179.990 Base-Backbone interact. energy: -1.214 local terms energy: -187.466245 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -43.403 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -627.023824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.023824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.023824 (E_RNA) where: Base-Base interactions energy: -340.740 where: short stacking energy: -139.003 Base-Backbone interact. energy: 2.740 local terms energy: -181.023989 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -20.954 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1003.253871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.253871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.053871 (E_RNA) where: Base-Base interactions energy: -591.235 where: short stacking energy: -288.210 Base-Backbone interact. energy: -0.183 local terms energy: -305.635680 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -84.958 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1001.672827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.672827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.472827 (E_RNA) where: Base-Base interactions energy: -585.155 where: short stacking energy: -287.263 Base-Backbone interact. energy: -0.664 local terms energy: -309.653184 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -87.059 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: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -970.244049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.244049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.244049 (E_RNA) where: Base-Base interactions energy: -579.205 where: short stacking energy: -249.667 Base-Backbone interact. energy: -1.242 local terms energy: -281.797171 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -73.549 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: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -934.623520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.623520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.623520 (E_RNA) where: Base-Base interactions energy: -551.912 where: short stacking energy: -265.197 Base-Backbone interact. energy: -0.185 local terms energy: -274.526752 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -83.304 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -845.244948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.244948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.844948 (E_RNA) where: Base-Base interactions energy: -481.452 where: short stacking energy: -223.724 Base-Backbone interact. energy: -0.132 local terms energy: -259.260661 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -70.188 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: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -846.921416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.921416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.521416 (E_RNA) where: Base-Base interactions energy: -495.062 where: short stacking energy: -215.076 Base-Backbone interact. energy: -1.647 local terms energy: -245.812134 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -770.997254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.997254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.997254 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -208.757 Base-Backbone interact. energy: 3.070 local terms energy: -235.561873 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -55.456 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -707.309137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.309137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309137 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -173.916 Base-Backbone interact. energy: -1.011 local terms energy: -216.941461 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -45.627 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -699.436770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.436770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036770 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.581 local terms energy: -213.430765 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: -104.400 (S_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: 305 Temperature: 1.350000 Total energy: -604.088748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.688748 (E_RNA) where: Base-Base interactions energy: -327.638 where: short stacking energy: -143.034 Base-Backbone interact. energy: -1.885 local terms energy: -170.166595 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -25.727 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1007.582806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.582806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.582806 (E_RNA) where: Base-Base interactions energy: -596.978 where: short stacking energy: -287.970 Base-Backbone interact. energy: -1.730 local terms energy: -300.875456 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -84.358 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -985.120861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.120861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.120861 (E_RNA) where: Base-Base interactions energy: -591.238 where: short stacking energy: -277.991 Base-Backbone interact. energy: -0.010 local terms energy: -285.872815 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -74.409 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -961.286115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.286115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.286115 (E_RNA) where: Base-Base interactions energy: -568.171 where: short stacking energy: -275.176 Base-Backbone interact. energy: 0.596 local terms energy: -285.711473 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -81.702 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -918.261760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.261760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.261760 (E_RNA) where: Base-Base interactions energy: -546.027 where: short stacking energy: -243.331 Base-Backbone interact. energy: -2.218 local terms energy: -262.016432 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -72.019 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: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -853.545600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.545600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.345600 (E_RNA) where: Base-Base interactions energy: -506.145 where: short stacking energy: -207.245 Base-Backbone interact. energy: -1.424 local terms energy: -239.776310 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -52.284 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: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -796.612946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.612946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.612946 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -207.049 Base-Backbone interact. energy: -0.035 local terms energy: -242.448439 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -54.244 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -727.165937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.165937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.165937 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.898 local terms energy: -215.031206 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: -108.000 (S_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: 306 Temperature: 1.250000 Total energy: -714.922201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.922201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.922201 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.117 local terms energy: -201.253126 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -41.970 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -670.593907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.593907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.193907 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.830 local terms energy: -190.715140 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: -104.400 (S_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: 306 Temperature: 1.350000 Total energy: -638.675298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.675298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275298 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -148.203 Base-Backbone interact. energy: 2.394 local terms energy: -185.256552 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -29.617 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1018.564620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.564620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.364620 (E_RNA) where: Base-Base interactions energy: -607.988 where: short stacking energy: -290.505 Base-Backbone interact. energy: -0.084 local terms energy: -304.291926 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -996.402155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.402155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.402155 (E_RNA) where: Base-Base interactions energy: -589.240 where: short stacking energy: -273.889 Base-Backbone interact. energy: 1.653 local terms energy: -300.814905 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -50.260 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -978.342675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.342675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.142675 (E_RNA) where: Base-Base interactions energy: -582.368 where: short stacking energy: -281.333 Base-Backbone interact. energy: -0.096 local terms energy: -289.679057 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -82.357 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -930.593963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.593963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.593963 (E_RNA) where: Base-Base interactions energy: -547.686 where: short stacking energy: -251.502 Base-Backbone interact. energy: -0.915 local terms energy: -273.992429 where: bonds (distance) C4'-P energy: -59.890 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -63.319 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: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -884.534971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.534971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.534971 (E_RNA) where: Base-Base interactions energy: -548.640 where: short stacking energy: -220.793 Base-Backbone interact. energy: -0.182 local terms energy: -227.712928 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -55.027 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: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -775.855851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.855851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.855851 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -185.768 Base-Backbone interact. energy: -1.773 local terms energy: -235.087966 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -51.640 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -728.746954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.746954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.346954 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -183.295 Base-Backbone interact. energy: 9.558 local terms energy: -225.222590 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -695.304617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.304617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.504617 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -182.849 Base-Backbone interact. energy: -0.154 local terms energy: -193.036810 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -41.589 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -683.539094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.539094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339094 (E_RNA) where: Base-Base interactions energy: -390.169 where: short stacking energy: -180.504 Base-Backbone interact. energy: -0.516 local terms energy: -186.654159 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -39.827 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -630.738033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.738033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738033 (E_RNA) where: Base-Base interactions energy: -320.395 where: short stacking energy: -132.530 Base-Backbone interact. energy: -1.614 local terms energy: -200.729607 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -23.084 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1002.290052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.290052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.290052 (E_RNA) where: Base-Base interactions energy: -594.012 where: short stacking energy: -289.903 Base-Backbone interact. energy: -1.471 local terms energy: -298.806405 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -81.698 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -978.018788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.018788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.818788 (E_RNA) where: Base-Base interactions energy: -593.132 where: short stacking energy: -288.016 Base-Backbone interact. energy: -0.914 local terms energy: -277.772818 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -82.503 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: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -956.562507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.562507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.562507 (E_RNA) where: Base-Base interactions energy: -563.963 where: short stacking energy: -281.242 Base-Backbone interact. energy: -0.007 local terms energy: -284.591662 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -85.422 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -944.022866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.022866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.822866 (E_RNA) where: Base-Base interactions energy: -563.090 where: short stacking energy: -266.032 Base-Backbone interact. energy: -0.939 local terms energy: -273.793716 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -76.996 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -867.766758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.766758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.766758 (E_RNA) where: Base-Base interactions energy: -538.672 where: short stacking energy: -213.783 Base-Backbone interact. energy: -0.722 local terms energy: -220.372332 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.446 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -761.901208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.901208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.701208 (E_RNA) where: Base-Base interactions energy: -409.226 where: short stacking energy: -191.351 Base-Backbone interact. energy: -0.726 local terms energy: -245.748439 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -49.469 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -699.278772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.278772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.878772 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -172.500 Base-Backbone interact. energy: 1.139 local terms energy: -220.153303 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -718.419996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.419996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.219996 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -185.454 Base-Backbone interact. energy: 1.788 local terms energy: -228.171500 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -106.200 (S_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: 308 Temperature: 1.300000 Total energy: -630.962063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.962063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.762063 (E_RNA) where: Base-Base interactions energy: -338.350 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.705 local terms energy: -185.707399 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -645.550370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.550370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950370 (E_RNA) where: Base-Base interactions energy: -353.314 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.693 local terms energy: -188.943121 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: -102.600 (S_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: 309 Temperature: 0.900000 Total energy: -995.165509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.165509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.165509 (E_RNA) where: Base-Base interactions energy: -583.331 where: short stacking energy: -267.343 Base-Backbone interact. energy: -0.266 local terms energy: -303.569182 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -80.488 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -969.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.410243 (E_RNA) where: Base-Base interactions energy: -580.210 where: short stacking energy: -279.238 Base-Backbone interact. energy: 0.230 local terms energy: -286.430644 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -80.979 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -964.364481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.364481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.364481 (E_RNA) where: Base-Base interactions energy: -569.965 where: short stacking energy: -266.265 Base-Backbone interact. energy: -1.447 local terms energy: -284.952717 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -81.251 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -947.218770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.218770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.018770 (E_RNA) where: Base-Base interactions energy: -576.150 where: short stacking energy: -257.523 Base-Backbone interact. energy: 0.067 local terms energy: -264.936589 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -77.308 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -879.841865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.841865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.641865 (E_RNA) where: Base-Base interactions energy: -554.775 where: short stacking energy: -212.371 Base-Backbone interact. energy: -2.862 local terms energy: -225.004708 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -47.598 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -709.716172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.716172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716172 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -193.694 Base-Backbone interact. energy: -1.425 local terms energy: -219.036850 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -752.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.488830 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -186.275 Base-Backbone interact. energy: 0.591 local terms energy: -239.713785 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -60.084 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -672.901640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.901640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301640 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.832 local terms energy: -215.153952 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -665.027597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.027597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627597 (E_RNA) where: Base-Base interactions energy: -361.385 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.543 local terms energy: -198.700020 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -31.005 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -628.100304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.100304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900304 (E_RNA) where: Base-Base interactions energy: -329.584 where: short stacking energy: -142.448 Base-Backbone interact. energy: 0.406 local terms energy: -192.722040 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -20.214 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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -991.374818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.374818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.374818 (E_RNA) where: Base-Base interactions energy: -579.215 where: short stacking energy: -283.462 Base-Backbone interact. energy: -1.051 local terms energy: -303.108087 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -82.595 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: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -970.536137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.536137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.536137 (E_RNA) where: Base-Base interactions energy: -577.613 where: short stacking energy: -275.179 Base-Backbone interact. energy: -2.089 local terms energy: -282.833970 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -86.088 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: 310 Temperature: 1.000000 Total energy: -992.471973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.471973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.471973 (E_RNA) where: Base-Base interactions energy: -590.665 where: short stacking energy: -268.057 Base-Backbone interact. energy: -0.892 local terms energy: -292.915798 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -48.336 tors. eta vs tors. theta energy: -81.246 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: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -927.486567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.486567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.886567 (E_RNA) where: Base-Base interactions energy: -530.275 where: short stacking energy: -250.180 Base-Backbone interact. energy: -1.843 local terms energy: -292.768520 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -80.160 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -884.069313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.069313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.069313 (E_RNA) where: Base-Base interactions energy: -527.903 where: short stacking energy: -223.314 Base-Backbone interact. energy: 0.456 local terms energy: -248.622086 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -62.473 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -741.962861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.962861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.562861 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -189.806 Base-Backbone interact. energy: -0.878 local terms energy: -221.455422 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -747.130710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.130710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.930710 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -187.801 Base-Backbone interact. energy: -0.196 local terms energy: -248.820386 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -55.487 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -692.668107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.668107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268107 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -177.683 Base-Backbone interact. energy: 0.604 local terms energy: -210.373041 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -32.929 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -650.476643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.476643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.076643 (E_RNA) where: Base-Base interactions energy: -344.808 where: short stacking energy: -143.807 Base-Backbone interact. energy: -1.651 local terms energy: -199.617272 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -603.273524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.073524 (E_RNA) where: Base-Base interactions energy: -328.485 where: short stacking energy: -145.118 Base-Backbone interact. energy: -3.043 local terms energy: -165.545024 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -19.774 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -995.651570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.651570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.651570 (E_RNA) where: Base-Base interactions energy: -589.326 where: short stacking energy: -283.055 Base-Backbone interact. energy: -1.520 local terms energy: -296.805279 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -85.424 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -997.839546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.839546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.839546 (E_RNA) where: Base-Base interactions energy: -595.718 where: short stacking energy: -264.319 Base-Backbone interact. energy: 2.801 local terms energy: -296.922020 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -42.880 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -955.056715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.056715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.056715 (E_RNA) where: Base-Base interactions energy: -577.675 where: short stacking energy: -274.754 Base-Backbone interact. energy: -1.638 local terms energy: -267.744213 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -77.584 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: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -930.813521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.813521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.613521 (E_RNA) where: Base-Base interactions energy: -547.702 where: short stacking energy: -246.897 Base-Backbone interact. energy: 1.400 local terms energy: -278.311095 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -74.336 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -875.702385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.702385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.502385 (E_RNA) where: Base-Base interactions energy: -513.806 where: short stacking energy: -223.564 Base-Backbone interact. energy: -1.285 local terms energy: -254.412221 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -57.995 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -710.328634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.328634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128635 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.510 local terms energy: -209.535699 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -42.147 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -718.942885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.942885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.742885 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -164.607 Base-Backbone interact. energy: -2.070 local terms energy: -225.186338 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: -106.200 (S_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: 311 Temperature: 1.250000 Total energy: -670.752856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.752856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352856 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.844 local terms energy: -192.093989 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -651.876652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.876652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.676652 (E_RNA) where: Base-Base interactions energy: -327.639 where: short stacking energy: -139.408 Base-Backbone interact. energy: -2.417 local terms energy: -215.620946 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -665.832922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.832922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632922 (E_RNA) where: Base-Base interactions energy: -365.896 where: short stacking energy: -178.444 Base-Backbone interact. energy: 1.799 local terms energy: -195.536438 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -40.730 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1003.462334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.462334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.462334 (E_RNA) where: Base-Base interactions energy: -595.582 where: short stacking energy: -291.759 Base-Backbone interact. energy: 0.015 local terms energy: -299.894926 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -81.436 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -989.958723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.958723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.958723 (E_RNA) where: Base-Base interactions energy: -598.005 where: short stacking energy: -273.479 Base-Backbone interact. energy: -0.689 local terms energy: -283.265040 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -78.711 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -943.311701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.311701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.311701 (E_RNA) where: Base-Base interactions energy: -551.961 where: short stacking energy: -255.720 Base-Backbone interact. energy: -0.404 local terms energy: -282.946687 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -77.519 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -920.268723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.268723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.068723 (E_RNA) where: Base-Base interactions energy: -535.410 where: short stacking energy: -248.382 Base-Backbone interact. energy: -0.528 local terms energy: -278.130561 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -80.522 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -844.488052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.488052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.288052 (E_RNA) where: Base-Base interactions energy: -501.186 where: short stacking energy: -204.325 Base-Backbone interact. energy: -1.011 local terms energy: -236.090457 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -57.026 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: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -753.937625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.937625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.537625 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -195.017 Base-Backbone interact. energy: -0.654 local terms energy: -244.293941 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -50.424 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -675.971992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.971992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571992 (E_RNA) where: Base-Base interactions energy: -368.074 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.653 local terms energy: -202.845702 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -27.068 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -727.809352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.809352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.809352 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -188.164 Base-Backbone interact. energy: -0.370 local terms energy: -204.349206 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -40.452 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -643.934769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.934769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934769 (E_RNA) where: Base-Base interactions energy: -348.418 where: short stacking energy: -148.766 Base-Backbone interact. energy: -1.236 local terms energy: -186.280015 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -24.518 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -629.899592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.899592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899592 (E_RNA) where: Base-Base interactions energy: -353.522 where: short stacking energy: -166.542 Base-Backbone interact. energy: 2.046 local terms energy: -170.423618 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -18.088 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1004.442683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.442683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.042683 (E_RNA) where: Base-Base interactions energy: -586.238 where: short stacking energy: -291.804 Base-Backbone interact. energy: -1.193 local terms energy: -312.611816 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -87.084 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -969.552069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.552069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.352069 (E_RNA) where: Base-Base interactions energy: -568.602 where: short stacking energy: -266.866 Base-Backbone interact. energy: -1.508 local terms energy: -293.242794 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -83.075 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -969.385741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.385741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.385741 (E_RNA) where: Base-Base interactions energy: -584.588 where: short stacking energy: -274.140 Base-Backbone interact. energy: -1.535 local terms energy: -275.263023 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -80.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -923.654890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.654890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.654890 (E_RNA) where: Base-Base interactions energy: -534.888 where: short stacking energy: -253.562 Base-Backbone interact. energy: 0.434 local terms energy: -281.201212 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -77.561 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -861.602079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.602079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.402079 (E_RNA) where: Base-Base interactions energy: -517.567 where: short stacking energy: -215.029 Base-Backbone interact. energy: -1.006 local terms energy: -236.828933 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -731.500142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.500142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.100142 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -173.483 Base-Backbone interact. energy: 0.272 local terms energy: -231.445180 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -39.156 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -746.276911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.276911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.076911 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -199.873 Base-Backbone interact. energy: 2.222 local terms energy: -237.060230 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -705.302640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.302640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302640 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.675 local terms energy: -201.365715 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -34.986 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: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -642.045094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.045094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045094 (E_RNA) where: Base-Base interactions energy: -343.620 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.009 local terms energy: -190.415663 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -25.597 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -637.698606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.698606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.098606 (E_RNA) where: Base-Base interactions energy: -352.429 where: short stacking energy: -145.194 Base-Backbone interact. energy: 0.870 local terms energy: -183.539111 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: -102.600 (S_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: 314 Temperature: 0.900000 Total energy: -994.849099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.849099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.649099 (E_RNA) where: Base-Base interactions energy: -594.078 where: short stacking energy: -285.528 Base-Backbone interact. energy: -1.848 local terms energy: -292.723094 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -84.257 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -990.801459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.801459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.801459 (E_RNA) where: Base-Base interactions energy: -583.498 where: short stacking energy: -278.899 Base-Backbone interact. energy: -0.451 local terms energy: -298.852315 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -42.716 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -966.414078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.414078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.414078 (E_RNA) where: Base-Base interactions energy: -569.188 where: short stacking energy: -271.899 Base-Backbone interact. energy: -1.202 local terms energy: -288.023751 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -84.193 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -955.649275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.649275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.449275 (E_RNA) where: Base-Base interactions energy: -571.901 where: short stacking energy: -250.090 Base-Backbone interact. energy: -0.589 local terms energy: -276.958905 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -77.210 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -858.184760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.184760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.184760 (E_RNA) where: Base-Base interactions energy: -506.244 where: short stacking energy: -201.265 Base-Backbone interact. energy: -2.104 local terms energy: -241.836753 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -56.900 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -732.890200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.890200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.690200 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -193.885 Base-Backbone interact. energy: 8.665 local terms energy: -216.668732 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -46.020 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -738.628797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.628797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.428797 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -183.763 Base-Backbone interact. energy: 2.388 local terms energy: -229.394278 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -45.790 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -723.660854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.660854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.460854 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -175.290 Base-Backbone interact. energy: 2.105 local terms energy: -230.469563 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: -106.200 (S_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: 314 Temperature: 1.300000 Total energy: -680.570148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.570148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570148 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.792 local terms energy: -173.280754 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -33.722 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -627.993538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.993538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.593538 (E_RNA) where: Base-Base interactions energy: -335.828 where: short stacking energy: -135.156 Base-Backbone interact. energy: -1.361 local terms energy: -186.404574 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -27.805 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1002.659315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.659315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.659315 (E_RNA) where: Base-Base interactions energy: -584.895 where: short stacking energy: -292.384 Base-Backbone interact. energy: 0.063 local terms energy: -309.828239 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -92.106 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -990.456575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.456575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.456575 (E_RNA) where: Base-Base interactions energy: -595.149 where: short stacking energy: -286.079 Base-Backbone interact. energy: -1.497 local terms energy: -285.810578 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -85.400 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -955.027714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.027714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.027714 (E_RNA) where: Base-Base interactions energy: -561.575 where: short stacking energy: -281.046 Base-Backbone interact. energy: -0.636 local terms energy: -284.816912 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -81.635 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: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -931.911131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.911131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.711131 (E_RNA) where: Base-Base interactions energy: -561.574 where: short stacking energy: -263.771 Base-Backbone interact. energy: 1.167 local terms energy: -265.304164 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -68.880 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -865.640430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.640430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.440430 (E_RNA) where: Base-Base interactions energy: -523.838 where: short stacking energy: -227.331 Base-Backbone interact. energy: -1.987 local terms energy: -233.615156 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -56.099 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -763.496622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.496622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.296622 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -183.523 Base-Backbone interact. energy: 2.955 local terms energy: -238.746755 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -43.898 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -697.855256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.855256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655256 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -181.311 Base-Backbone interact. energy: 1.138 local terms energy: -213.324358 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -40.462 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -702.441052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041052 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -181.599 Base-Backbone interact. energy: -0.895 local terms energy: -207.108862 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -104.400 (S_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: 315 Temperature: 1.300000 Total energy: -673.276533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.276533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876533 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -179.136 Base-Backbone interact. energy: -0.147 local terms energy: -185.602246 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -646.594695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.594695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.994695 (E_RNA) where: Base-Base interactions energy: -355.073 where: short stacking energy: -146.130 Base-Backbone interact. energy: 1.009 local terms energy: -189.930515 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -994.882717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.882717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.882717 (E_RNA) where: Base-Base interactions energy: -587.924 where: short stacking energy: -289.431 Base-Backbone interact. energy: -0.612 local terms energy: -298.346715 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -84.960 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: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -986.039892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.039892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.839892 (E_RNA) where: Base-Base interactions energy: -596.762 where: short stacking energy: -277.418 Base-Backbone interact. energy: -0.543 local terms energy: -282.534303 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -81.693 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: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -950.347188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.347188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.147188 (E_RNA) where: Base-Base interactions energy: -564.636 where: short stacking energy: -271.083 Base-Backbone interact. energy: -0.601 local terms energy: -278.910947 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -971.016917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.016917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.816917 (E_RNA) where: Base-Base interactions energy: -588.480 where: short stacking energy: -265.169 Base-Backbone interact. energy: 2.573 local terms energy: -278.910080 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -76.756 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -863.806941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.806941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.606941 (E_RNA) where: Base-Base interactions energy: -494.424 where: short stacking energy: -223.956 Base-Backbone interact. energy: -1.853 local terms energy: -261.329907 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -775.001676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.001676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.001676 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -205.748 Base-Backbone interact. energy: -1.294 local terms energy: -246.823892 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -57.482 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -688.896201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.896201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496201 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -173.706 Base-Backbone interact. energy: -1.239 local terms energy: -206.530708 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -688.947764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.947764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947764 (E_RNA) where: Base-Base interactions energy: -365.191 where: short stacking energy: -165.545 Base-Backbone interact. energy: -1.070 local terms energy: -214.686830 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -35.955 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -659.177163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.177163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.177163 (E_RNA) where: Base-Base interactions energy: -342.982 where: short stacking energy: -140.001 Base-Backbone interact. energy: -1.905 local terms energy: -206.290482 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -27.371 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -667.158823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.158823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158823 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -167.642 Base-Backbone interact. energy: 1.661 local terms energy: -191.640974 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -29.018 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -982.785643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.785643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.585643 (E_RNA) where: Base-Base interactions energy: -590.803 where: short stacking energy: -283.024 Base-Backbone interact. energy: -0.378 local terms energy: -285.404687 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -81.286 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -991.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.628142 (E_RNA) where: Base-Base interactions energy: -595.814 where: short stacking energy: -280.041 Base-Backbone interact. energy: -0.917 local terms energy: -286.897067 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -83.172 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -958.914091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.914091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.714091 (E_RNA) where: Base-Base interactions energy: -560.963 where: short stacking energy: -275.015 Base-Backbone interact. energy: -0.657 local terms energy: -291.093144 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: -106.200 (S_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: 317 Temperature: 1.050000 Total energy: -975.029986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.029986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.029986 (E_RNA) where: Base-Base interactions energy: -581.996 where: short stacking energy: -268.155 Base-Backbone interact. energy: -1.435 local terms energy: -283.599817 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -77.489 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -849.801562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.801562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.601562 (E_RNA) where: Base-Base interactions energy: -497.249 where: short stacking energy: -192.929 Base-Backbone interact. energy: 2.223 local terms energy: -248.575962 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -772.481407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.481407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.081407 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -193.096 Base-Backbone interact. energy: -0.168 local terms energy: -243.350724 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -52.564 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: 317 Temperature: 1.200000 Total energy: -718.692417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.692417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692417 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -172.644 Base-Backbone interact. energy: -1.074 local terms energy: -212.850715 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -43.225 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -675.649560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.649560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249560 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.502 local terms energy: -199.736249 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -34.036 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: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -664.781514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.781514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.581514 (E_RNA) where: Base-Base interactions energy: -352.987 where: short stacking energy: -150.758 Base-Backbone interact. energy: 0.719 local terms energy: -206.312882 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -35.288 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -622.748854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.748854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.548854 (E_RNA) where: Base-Base interactions energy: -337.232 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.577 local terms energy: -178.739229 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -16.642 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1016.838910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.838910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.838910 (E_RNA) where: Base-Base interactions energy: -602.247 where: short stacking energy: -283.492 Base-Backbone interact. energy: -0.746 local terms energy: -305.845845 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -972.588285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.588285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.388285 (E_RNA) where: Base-Base interactions energy: -584.149 where: short stacking energy: -286.061 Base-Backbone interact. energy: -1.796 local terms energy: -280.442742 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -963.464162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.464162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.264162 (E_RNA) where: Base-Base interactions energy: -568.943 where: short stacking energy: -274.726 Base-Backbone interact. energy: -0.506 local terms energy: -287.814823 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -82.417 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: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -962.604969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.604969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.604969 (E_RNA) where: Base-Base interactions energy: -584.757 where: short stacking energy: -264.475 Base-Backbone interact. energy: -1.210 local terms energy: -268.637913 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -80.605 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -874.019025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.019025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.019025 (E_RNA) where: Base-Base interactions energy: -534.145 where: short stacking energy: -205.790 Base-Backbone interact. energy: -1.169 local terms energy: -230.704899 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -48.880 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -777.894970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.894970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694970 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -208.873 Base-Backbone interact. energy: -2.268 local terms energy: -242.102397 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -65.145 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -726.783064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.783064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.783064 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -173.575 Base-Backbone interact. energy: -1.658 local terms energy: -207.776381 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -38.149 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -722.369038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.369038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.369038 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -191.978 Base-Backbone interact. energy: -0.590 local terms energy: -202.483736 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.277 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -652.108373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.108373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708373 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.714 local terms energy: -180.678041 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -20.277 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -651.630387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.630387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230387 (E_RNA) where: Base-Base interactions energy: -343.373 where: short stacking energy: -153.548 Base-Backbone interact. energy: 4.025 local terms energy: -207.882722 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: -104.400 (S_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: 319 Temperature: 0.900000 Total energy: -1001.143914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.143914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.743914 (E_RNA) where: Base-Base interactions energy: -603.371 where: short stacking energy: -291.375 Base-Backbone interact. energy: -0.617 local terms energy: -292.756296 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -84.574 Dist. restrs. and SS energy: -104.400 (S_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: 319 Temperature: 0.950000 Total energy: -962.797498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.797498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.797498 (E_RNA) where: Base-Base interactions energy: -567.373 where: short stacking energy: -272.603 Base-Backbone interact. energy: -2.417 local terms energy: -285.007169 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -77.381 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -961.606179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.606179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.606179 (E_RNA) where: Base-Base interactions energy: -571.581 where: short stacking energy: -278.940 Base-Backbone interact. energy: -0.190 local terms energy: -281.835188 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -81.772 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: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -974.488858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.488858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.288858 (E_RNA) where: Base-Base interactions energy: -592.195 where: short stacking energy: -271.377 Base-Backbone interact. energy: 0.412 local terms energy: -276.505456 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -78.400 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -894.252636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.252636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.052636 (E_RNA) where: Base-Base interactions energy: -542.645 where: short stacking energy: -228.053 Base-Backbone interact. energy: -1.390 local terms energy: -244.017758 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -777.333854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.333854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.333854 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -205.078 Base-Backbone interact. energy: -1.529 local terms energy: -238.644491 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -50.884 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -720.235906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.235906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.035906 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -178.045 Base-Backbone interact. energy: -1.303 local terms energy: -207.832207 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -44.975 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -674.462373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.462373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262373 (E_RNA) where: Base-Base interactions energy: -360.981 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.300 local terms energy: -206.981729 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -31.296 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -687.012459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.012459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812459 (E_RNA) where: Base-Base interactions energy: -377.250 where: short stacking energy: -172.437 Base-Backbone interact. energy: 0.048 local terms energy: -203.610056 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -649.086708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.086708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686708 (E_RNA) where: Base-Base interactions energy: -327.314 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.372 local terms energy: -217.001126 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: -104.400 (S_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: 320 Temperature: 0.900000 Total energy: -1012.858383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.858383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.658383 (E_RNA) where: Base-Base interactions energy: -600.523 where: short stacking energy: -285.801 Base-Backbone interact. energy: -2.374 local terms energy: -303.761307 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -86.892 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -986.699713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.699713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.699713 (E_RNA) where: Base-Base interactions energy: -585.548 where: short stacking energy: -286.604 Base-Backbone interact. energy: -0.965 local terms energy: -292.187406 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -38.623 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -970.051594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.051594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.851594 (E_RNA) where: Base-Base interactions energy: -583.270 where: short stacking energy: -276.558 Base-Backbone interact. energy: -0.080 local terms energy: -280.501638 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: -106.200 (S_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: 320 Temperature: 1.050000 Total energy: -951.142142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.142142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.942142 (E_RNA) where: Base-Base interactions energy: -570.344 where: short stacking energy: -255.349 Base-Backbone interact. energy: -0.822 local terms energy: -273.776220 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -79.071 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -904.106630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.106630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.106630 (E_RNA) where: Base-Base interactions energy: -544.370 where: short stacking energy: -239.109 Base-Backbone interact. energy: -1.092 local terms energy: -250.644847 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -768.639058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.639058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.439058 (E_RNA) where: Base-Base interactions energy: -439.528 where: short stacking energy: -189.804 Base-Backbone interact. energy: -0.859 local terms energy: -222.051834 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: -106.200 (S_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: 320 Temperature: 1.200000 Total energy: -737.054247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.054247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.054247 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -185.551 Base-Backbone interact. energy: -1.814 local terms energy: -220.666570 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -42.411 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -678.337294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.337294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137294 (E_RNA) where: Base-Base interactions energy: -349.548 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.574 local terms energy: -222.015254 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -37.502 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: 320 Temperature: 1.300000 Total energy: -674.624176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224176 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -160.843 Base-Backbone interact. energy: -1.896 local terms energy: -194.360104 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -27.235 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -648.861769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.861769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461769 (E_RNA) where: Base-Base interactions energy: -373.930 where: short stacking energy: -163.756 Base-Backbone interact. energy: 1.760 local terms energy: -172.291448 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -31.984 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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1026.031817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.031817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.031817 (E_RNA) where: Base-Base interactions energy: -619.401 where: short stacking energy: -291.665 Base-Backbone interact. energy: -1.164 local terms energy: -297.466795 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -88.875 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1002.803117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.803117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.603117 (E_RNA) where: Base-Base interactions energy: -598.631 where: short stacking energy: -289.837 Base-Backbone interact. energy: -1.278 local terms energy: -296.693453 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -930.787902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.787902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.387902 (E_RNA) where: Base-Base interactions energy: -541.689 where: short stacking energy: -265.792 Base-Backbone interact. energy: -1.196 local terms energy: -283.502259 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -78.742 Dist. restrs. and SS energy: -104.400 (S_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: 321 Temperature: 1.050000 Total energy: -962.485635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.485635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.085635 (E_RNA) where: Base-Base interactions energy: -581.770 where: short stacking energy: -256.955 Base-Backbone interact. energy: 4.852 local terms energy: -281.167778 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -79.820 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -909.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.263881 (E_RNA) where: Base-Base interactions energy: -549.370 where: short stacking energy: -226.547 Base-Backbone interact. energy: 3.936 local terms energy: -255.829691 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -60.442 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -776.644109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.644109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.644109 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -200.180 Base-Backbone interact. energy: -1.668 local terms energy: -256.641728 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -55.633 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -710.413729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.413729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013729 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.411 local terms energy: -232.492767 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -694.103018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.103018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903018 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -168.850 Base-Backbone interact. energy: 0.975 local terms energy: -207.197990 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -669.694462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.694462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094462 (E_RNA) where: Base-Base interactions energy: -374.619 where: short stacking energy: -171.152 Base-Backbone interact. energy: -1.503 local terms energy: -190.973103 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -637.663885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.663885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.263885 (E_RNA) where: Base-Base interactions energy: -329.130 where: short stacking energy: -140.748 Base-Backbone interact. energy: -2.539 local terms energy: -201.594882 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -28.542 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1009.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.360001 (E_RNA) where: Base-Base interactions energy: -605.460 where: short stacking energy: -287.025 Base-Backbone interact. energy: -1.580 local terms energy: -294.320084 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -86.197 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: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -973.790950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.790950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.590950 (E_RNA) where: Base-Base interactions energy: -581.209 where: short stacking energy: -274.866 Base-Backbone interact. energy: -0.141 local terms energy: -286.241251 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -60.890 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -990.599407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.599407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.399407 (E_RNA) where: Base-Base interactions energy: -598.199 where: short stacking energy: -271.731 Base-Backbone interact. energy: -1.244 local terms energy: -284.956330 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -64.286 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -81.151 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: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -934.586983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.586983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.586983 (E_RNA) where: Base-Base interactions energy: -555.765 where: short stacking energy: -258.764 Base-Backbone interact. energy: -0.222 local terms energy: -270.599578 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -78.742 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -917.622382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.622382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.622382 (E_RNA) where: Base-Base interactions energy: -562.921 where: short stacking energy: -243.274 Base-Backbone interact. energy: -0.960 local terms energy: -245.741240 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -65.946 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -774.079572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.079572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.279572 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -217.226 Base-Backbone interact. energy: -1.724 local terms energy: -230.679441 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -53.236 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: 322 Temperature: 1.200000 Total energy: -705.276065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.276065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076065 (E_RNA) where: Base-Base interactions energy: -374.758 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.591 local terms energy: -223.726571 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -36.694 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -693.133237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.133237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733237 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.523 local terms energy: -213.955737 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -31.002 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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -647.201966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.201966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.001966 (E_RNA) where: Base-Base interactions energy: -347.358 where: short stacking energy: -144.382 Base-Backbone interact. energy: -1.257 local terms energy: -192.386675 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -27.016 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: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -630.163743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.163743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.963743 (E_RNA) where: Base-Base interactions energy: -351.372 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.857 local terms energy: -171.734631 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: -106.200 (S_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: 323 Temperature: 0.900000 Total energy: -1022.156375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.156375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.156375 (E_RNA) where: Base-Base interactions energy: -605.057 where: short stacking energy: -280.928 Base-Backbone interact. energy: -0.979 local terms energy: -308.120372 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -88.178 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -994.597495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.597495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.597495 (E_RNA) where: Base-Base interactions energy: -600.550 where: short stacking energy: -275.050 Base-Backbone interact. energy: 0.342 local terms energy: -286.389352 where: bonds (distance) C4'-P energy: -59.281 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -937.861313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.861313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.461313 (E_RNA) where: Base-Base interactions energy: -556.454 where: short stacking energy: -279.566 Base-Backbone interact. energy: -1.562 local terms energy: -275.445454 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -88.107 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -943.356096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.356096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.956096 (E_RNA) where: Base-Base interactions energy: -558.050 where: short stacking energy: -253.360 Base-Backbone interact. energy: -1.189 local terms energy: -279.717205 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -80.667 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -892.015413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.015413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.615413 (E_RNA) where: Base-Base interactions energy: -542.364 where: short stacking energy: -234.732 Base-Backbone interact. energy: -0.932 local terms energy: -244.319380 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: -104.400 (S_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: -743.042183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.042183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.042183 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -194.071 Base-Backbone interact. energy: -0.456 local terms energy: -235.336788 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: -108.000 (S_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: 323 Temperature: 1.200000 Total energy: -732.668214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.668214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.068214 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -191.928 Base-Backbone interact. energy: -0.642 local terms energy: -238.733001 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -57.726 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -691.223417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.223417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423417 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.680 local terms energy: -196.938520 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.364 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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -635.577000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.577000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.977000 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -158.954 Base-Backbone interact. energy: 1.493 local terms energy: -182.620886 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -31.817 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -648.324971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.324971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.324971 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.948 local terms energy: -205.536040 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -25.439 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: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1021.380733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.380733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.380733 (E_RNA) where: Base-Base interactions energy: -607.473 where: short stacking energy: -288.308 Base-Backbone interact. energy: -0.527 local terms energy: -305.380830 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -87.573 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1004.211311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.211311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.211311 (E_RNA) where: Base-Base interactions energy: -591.033 where: short stacking energy: -283.055 Base-Backbone interact. energy: -2.021 local terms energy: -303.157407 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -85.922 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -953.574653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.574653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.374653 (E_RNA) where: Base-Base interactions energy: -567.928 where: short stacking energy: -269.939 Base-Backbone interact. energy: -0.358 local terms energy: -279.088837 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -83.022 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -934.682729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.682729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.682729 (E_RNA) where: Base-Base interactions energy: -537.522 where: short stacking energy: -254.205 Base-Backbone interact. energy: -2.902 local terms energy: -286.257926 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -84.326 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -886.308433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.308433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.308433 (E_RNA) where: Base-Base interactions energy: -554.596 where: short stacking energy: -232.595 Base-Backbone interact. energy: 3.706 local terms energy: -227.418265 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: -108.000 (S_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: -760.051890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.051890 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -200.390 Base-Backbone interact. energy: 0.303 local terms energy: -226.436029 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -49.808 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: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -729.082975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.082975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.682975 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -187.934 Base-Backbone interact. energy: 1.026 local terms energy: -222.326580 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -44.834 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -673.561511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.561511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361511 (E_RNA) where: Base-Base interactions energy: -364.877 where: short stacking energy: -170.250 Base-Backbone interact. energy: 0.136 local terms energy: -202.620634 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -38.227 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: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -673.528454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.528454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928454 (E_RNA) where: Base-Base interactions energy: -383.998 where: short stacking energy: -172.245 Base-Backbone interact. energy: 1.056 local terms energy: -187.986071 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -673.824674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.824674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824674 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -165.612 Base-Backbone interact. energy: 2.335 local terms energy: -203.397490 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -35.456 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: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1014.815090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.815090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.815090 (E_RNA) where: Base-Base interactions energy: -601.242 where: short stacking energy: -280.407 Base-Backbone interact. energy: -1.052 local terms energy: -304.520965 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -83.815 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -997.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.884572 (E_RNA) where: Base-Base interactions energy: -592.409 where: short stacking energy: -275.135 Base-Backbone interact. energy: -1.093 local terms energy: -296.382223 where: bonds (distance) C4'-P energy: -56.725 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -963.025029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.025029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.025029 (E_RNA) where: Base-Base interactions energy: -571.603 where: short stacking energy: -285.583 Base-Backbone interact. energy: -0.676 local terms energy: -282.745720 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -35.886 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -944.087640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.087640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.887640 (E_RNA) where: Base-Base interactions energy: -558.948 where: short stacking energy: -278.949 Base-Backbone interact. energy: -1.507 local terms energy: -277.432838 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -81.838 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -895.008297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.008297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.408297 (E_RNA) where: Base-Base interactions energy: -536.110 where: short stacking energy: -217.841 Base-Backbone interact. energy: -1.180 local terms energy: -255.118261 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -708.617458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.617458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617458 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -179.371 Base-Backbone interact. energy: -2.568 local terms energy: -211.888785 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -37.209 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -732.539410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.539410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.339410 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -182.127 Base-Backbone interact. energy: -0.031 local terms energy: -232.996320 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -714.144915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.144915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944915 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -184.079 Base-Backbone interact. energy: 0.161 local terms energy: -229.919683 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: -106.200 (S_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: 325 Temperature: 1.300000 Total energy: -679.613081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.613081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213081 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -186.610 Base-Backbone interact. energy: -0.342 local terms energy: -189.940041 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -45.038 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -655.246018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.246018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446018 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.989 local terms energy: -199.170107 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -44.600 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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1012.375923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.375923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.375923 (E_RNA) where: Base-Base interactions energy: -613.886 where: short stacking energy: -290.206 Base-Backbone interact. energy: -0.708 local terms energy: -289.781593 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -992.636069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.636069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.636069 (E_RNA) where: Base-Base interactions energy: -584.602 where: short stacking energy: -273.707 Base-Backbone interact. energy: -3.066 local terms energy: -296.967897 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -39.884 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: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -945.926683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.926683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.926683 (E_RNA) where: Base-Base interactions energy: -556.193 where: short stacking energy: -262.497 Base-Backbone interact. energy: -1.710 local terms energy: -280.023015 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -78.706 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -933.852358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.852358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.452358 (E_RNA) where: Base-Base interactions energy: -553.780 where: short stacking energy: -256.145 Base-Backbone interact. energy: -0.274 local terms energy: -275.398322 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -78.662 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -910.390792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.390792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.190792 (E_RNA) where: Base-Base interactions energy: -556.829 where: short stacking energy: -229.117 Base-Backbone interact. energy: -0.205 local terms energy: -247.156745 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -60.433 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -737.734252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.734252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.534252 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -176.278 Base-Backbone interact. energy: -1.427 local terms energy: -230.605443 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -48.395 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -722.476683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.476683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.276683 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -183.924 Base-Backbone interact. energy: -0.216 local terms energy: -208.990157 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -41.549 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -717.389089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.389089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.189089 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -172.233 Base-Backbone interact. energy: 0.487 local terms energy: -208.543208 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: -106.200 (S_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: 326 Temperature: 1.300000 Total energy: -656.250943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.250943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450943 (E_RNA) where: Base-Base interactions energy: -366.339 where: short stacking energy: -164.680 Base-Backbone interact. energy: 2.781 local terms energy: -191.892641 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -30.947 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -648.298643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.298643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298643 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -143.192 Base-Backbone interact. energy: 0.004 local terms energy: -200.144547 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -27.073 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1021.053603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.053603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.053603 (E_RNA) where: Base-Base interactions energy: -609.495 where: short stacking energy: -280.664 Base-Backbone interact. energy: -0.858 local terms energy: -302.700387 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -80.846 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1007.402484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.402484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.402484 (E_RNA) where: Base-Base interactions energy: -605.020 where: short stacking energy: -282.714 Base-Backbone interact. energy: -0.618 local terms energy: -293.764127 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -40.775 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -958.340215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.340215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.140215 (E_RNA) where: Base-Base interactions energy: -561.868 where: short stacking energy: -270.325 Base-Backbone interact. energy: -0.785 local terms energy: -289.487145 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -80.485 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -950.580337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.580337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.380337 (E_RNA) where: Base-Base interactions energy: -565.927 where: short stacking energy: -267.094 Base-Backbone interact. energy: -0.891 local terms energy: -277.562428 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -79.197 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -893.132822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.132822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.732822 (E_RNA) where: Base-Base interactions energy: -546.399 where: short stacking energy: -228.532 Base-Backbone interact. energy: -1.848 local terms energy: -240.485816 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -61.773 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -761.263584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.263584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.863584 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -186.350 Base-Backbone interact. energy: -1.238 local terms energy: -222.152487 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -45.473 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -747.143895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.143895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.143895 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -201.758 Base-Backbone interact. energy: 0.148 local terms energy: -212.578280 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -54.266 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -741.087322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.087322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.087322 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -177.183 Base-Backbone interact. energy: -0.525 local terms energy: -245.103788 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -50.454 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -620.988118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.988118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988118 (E_RNA) where: Base-Base interactions energy: -329.303 where: short stacking energy: -145.655 Base-Backbone interact. energy: -1.121 local terms energy: -182.564540 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -26.889 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -671.310846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.310846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310846 (E_RNA) where: Base-Base interactions energy: -354.314 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.427 local terms energy: -208.569204 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -39.799 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1017.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.820412 (E_RNA) where: Base-Base interactions energy: -603.787 where: short stacking energy: -277.731 Base-Backbone interact. energy: -1.023 local terms energy: -305.010801 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -61.652 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -82.382 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1003.087692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.087692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.887692 (E_RNA) where: Base-Base interactions energy: -601.950 where: short stacking energy: -278.989 Base-Backbone interact. energy: -1.193 local terms energy: -293.744532 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -80.565 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -959.271458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.271458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.271458 (E_RNA) where: Base-Base interactions energy: -566.842 where: short stacking energy: -271.006 Base-Backbone interact. energy: 0.141 local terms energy: -284.571096 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -80.624 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -960.439770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.439770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.239770 (E_RNA) where: Base-Base interactions energy: -575.400 where: short stacking energy: -269.965 Base-Backbone interact. energy: -0.290 local terms energy: -278.550186 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -80.172 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -888.154030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.154030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.754030 (E_RNA) where: Base-Base interactions energy: -533.869 where: short stacking energy: -218.998 Base-Backbone interact. energy: -0.714 local terms energy: -249.170570 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -769.811189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.811189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.611189 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -201.664 Base-Backbone interact. energy: -1.001 local terms energy: -236.423922 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.221 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -738.903760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.903760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.903760 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -188.396 Base-Backbone interact. energy: -0.900 local terms energy: -219.669931 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -45.523 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: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -735.033609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.033609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.033609 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -190.922 Base-Backbone interact. energy: -0.493 local terms energy: -217.918746 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -49.866 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -672.089324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.089324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.689324 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -172.725 Base-Backbone interact. energy: 0.111 local terms energy: -187.997681 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -26.071 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -651.996764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.996764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.396764 (E_RNA) where: Base-Base interactions energy: -355.089 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.868 local terms energy: -193.440104 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: -102.600 (S_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: 329 Temperature: 0.900000 Total energy: -995.573676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.573676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.373676 (E_RNA) where: Base-Base interactions energy: -608.635 where: short stacking energy: -266.306 Base-Backbone interact. energy: 2.880 local terms energy: -283.618830 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -80.198 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1004.302863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.302863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.902863 (E_RNA) where: Base-Base interactions energy: -601.708 where: short stacking energy: -285.426 Base-Backbone interact. energy: -1.490 local terms energy: -296.705155 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -86.269 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -960.567328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.567328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.567328 (E_RNA) where: Base-Base interactions energy: -569.349 where: short stacking energy: -267.071 Base-Backbone interact. energy: -1.110 local terms energy: -282.107493 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -76.870 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -955.861513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.861513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.661513 (E_RNA) where: Base-Base interactions energy: -560.329 where: short stacking energy: -273.277 Base-Backbone interact. energy: 1.077 local terms energy: -290.409513 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -89.872 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -886.706427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.706427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.506427 (E_RNA) where: Base-Base interactions energy: -541.584 where: short stacking energy: -222.327 Base-Backbone interact. energy: 7.165 local terms energy: -246.086879 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -61.885 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -756.338911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.338911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.938911 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -191.965 Base-Backbone interact. energy: -0.050 local terms energy: -240.900589 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -46.217 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -707.275590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.275590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875590 (E_RNA) where: Base-Base interactions energy: -386.098 where: short stacking energy: -187.915 Base-Backbone interact. energy: -0.460 local terms energy: -216.317905 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -713.048654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.048654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848654 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -182.197 Base-Backbone interact. energy: 0.298 local terms energy: -217.464050 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -43.388 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -700.881336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.881336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481336 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -170.716 Base-Backbone interact. energy: 1.273 local terms energy: -199.961287 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -31.360 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -642.943213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.943213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743213 (E_RNA) where: Base-Base interactions energy: -332.010 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.869 local terms energy: -203.863892 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -31.166 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1008.620761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.620761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.420761 (E_RNA) where: Base-Base interactions energy: -596.713 where: short stacking energy: -284.051 Base-Backbone interact. energy: 2.652 local terms energy: -308.360163 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -91.845 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: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1003.535011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.535011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.535011 (E_RNA) where: Base-Base interactions energy: -596.041 where: short stacking energy: -277.838 Base-Backbone interact. energy: -0.757 local terms energy: -298.736673 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -82.662 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: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -963.120100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.120100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.920100 (E_RNA) where: Base-Base interactions energy: -565.305 where: short stacking energy: -273.347 Base-Backbone interact. energy: -2.052 local terms energy: -289.562805 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -944.331016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.331016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.331016 (E_RNA) where: Base-Base interactions energy: -563.681 where: short stacking energy: -271.892 Base-Backbone interact. energy: -1.048 local terms energy: -271.602022 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -887.237496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.237496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.037496 (E_RNA) where: Base-Base interactions energy: -545.363 where: short stacking energy: -225.585 Base-Backbone interact. energy: -1.038 local terms energy: -234.636483 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -768.201999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.201999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.601999 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -210.922 Base-Backbone interact. energy: 2.365 local terms energy: -239.857709 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -721.250033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.250033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.050033 (E_RNA) where: Base-Base interactions energy: -403.960 where: short stacking energy: -193.010 Base-Backbone interact. energy: -0.564 local terms energy: -210.526025 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -37.403 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -709.899190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.899190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299190 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -168.794 Base-Backbone interact. energy: -1.295 local terms energy: -230.725508 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: -102.600 (S_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: 330 Temperature: 1.300000 Total energy: -673.797602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.797602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397602 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -174.399 Base-Backbone interact. energy: 1.271 local terms energy: -181.121413 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -666.835655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.835655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635655 (E_RNA) where: Base-Base interactions energy: -346.907 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.144 local terms energy: -222.585102 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -41.464 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1015.970223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.970223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.970223 (E_RNA) where: Base-Base interactions energy: -606.126 where: short stacking energy: -293.312 Base-Backbone interact. energy: -0.839 local terms energy: -301.005632 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -86.452 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: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -984.487067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.487067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.487067 (E_RNA) where: Base-Base interactions energy: -586.413 where: short stacking energy: -273.461 Base-Backbone interact. energy: -0.549 local terms energy: -289.525259 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -84.865 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -962.362903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.362903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.162903 (E_RNA) where: Base-Base interactions energy: -563.319 where: short stacking energy: -275.639 Base-Backbone interact. energy: -2.527 local terms energy: -290.317649 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -79.140 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -912.368117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.368117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.368117 (E_RNA) where: Base-Base interactions energy: -535.628 where: short stacking energy: -248.319 Base-Backbone interact. energy: -0.311 local terms energy: -268.429268 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -73.432 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -856.734476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.734476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.734476 (E_RNA) where: Base-Base interactions energy: -519.043 where: short stacking energy: -203.953 Base-Backbone interact. energy: -0.167 local terms energy: -229.524416 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -51.027 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -794.283321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.283321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.283321 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -235.530 Base-Backbone interact. energy: 3.829 local terms energy: -245.246162 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -59.313 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: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -709.146644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.146644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.746644 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -183.505 Base-Backbone interact. energy: -0.543 local terms energy: -224.847870 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -104.400 (S_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: 331 Temperature: 1.250000 Total energy: -736.615067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.615067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.615067 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -194.020 Base-Backbone interact. energy: -0.634 local terms energy: -207.768097 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -44.066 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -675.691594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.691594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491594 (E_RNA) where: Base-Base interactions energy: -353.201 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.931 local terms energy: -215.359941 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -652.307554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.307554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907554 (E_RNA) where: Base-Base interactions energy: -370.744 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.122 local terms energy: -177.042340 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -30.944 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1017.498680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.498680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.298680 (E_RNA) where: Base-Base interactions energy: -606.103 where: short stacking energy: -284.534 Base-Backbone interact. energy: -0.649 local terms energy: -304.547213 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -90.754 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -977.517451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.517451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.317451 (E_RNA) where: Base-Base interactions energy: -584.873 where: short stacking energy: -270.630 Base-Backbone interact. energy: -1.455 local terms energy: -284.989452 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -82.569 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: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -937.471095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.471095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.671095 (E_RNA) where: Base-Base interactions energy: -550.696 where: short stacking energy: -282.555 Base-Backbone interact. energy: -0.356 local terms energy: -285.619044 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -83.756 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -949.620440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.620440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.220440 (E_RNA) where: Base-Base interactions energy: -565.449 where: short stacking energy: -275.189 Base-Backbone interact. energy: -2.185 local terms energy: -277.586531 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -83.407 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -878.105420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.105420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.105420 (E_RNA) where: Base-Base interactions energy: -542.166 where: short stacking energy: -218.919 Base-Backbone interact. energy: -1.524 local terms energy: -226.414985 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -53.676 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -755.391481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.391481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.591481 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -203.678 Base-Backbone interact. energy: 0.327 local terms energy: -244.967533 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -50.334 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -744.200666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.200666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.800666 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -192.878 Base-Backbone interact. energy: 1.926 local terms energy: -226.210463 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: -104.400 (S_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: 332 Temperature: 1.250000 Total energy: -739.707357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.707357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.307357 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.649 local terms energy: -223.855924 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -41.221 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -666.820324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.820324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.420324 (E_RNA) where: Base-Base interactions energy: -339.358 where: short stacking energy: -154.883 Base-Backbone interact. energy: 1.309 local terms energy: -224.371263 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -616.243441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.243441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.643441 (E_RNA) where: Base-Base interactions energy: -335.299 where: short stacking energy: -152.431 Base-Backbone interact. energy: 3.127 local terms energy: -190.471670 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1020.121558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.121558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.921558 (E_RNA) where: Base-Base interactions energy: -611.495 where: short stacking energy: -291.815 Base-Backbone interact. energy: 1.529 local terms energy: -303.955060 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -83.458 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -988.334585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.334585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.334585 (E_RNA) where: Base-Base interactions energy: -594.164 where: short stacking energy: -268.627 Base-Backbone interact. energy: 1.708 local terms energy: -287.879045 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -79.887 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -961.893592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.893592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.893592 (E_RNA) where: Base-Base interactions energy: -581.373 where: short stacking energy: -266.341 Base-Backbone interact. energy: 0.640 local terms energy: -273.161060 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -77.157 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: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -906.217081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.217081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.017081 (E_RNA) where: Base-Base interactions energy: -557.787 where: short stacking energy: -217.943 Base-Backbone interact. energy: -1.754 local terms energy: -240.476189 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -53.142 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -915.308364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.308364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.308364 (E_RNA) where: Base-Base interactions energy: -520.545 where: short stacking energy: -240.945 Base-Backbone interact. energy: -1.090 local terms energy: -285.672861 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -70.963 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -75.597 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -752.025703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.025703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.625703 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -185.842 Base-Backbone interact. energy: -0.797 local terms energy: -207.915453 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -41.042 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: 333 Temperature: 1.200000 Total energy: -748.589661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.589661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.389661 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -194.286 Base-Backbone interact. energy: -1.099 local terms energy: -226.969147 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -53.249 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -686.814752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.814752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814752 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -187.764 Base-Backbone interact. energy: -0.129 local terms energy: -202.503917 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: -108.000 (S_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: 333 Temperature: 1.300000 Total energy: -695.723924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.723924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723924 (E_RNA) where: Base-Base interactions energy: -359.512 where: short stacking energy: -156.849 Base-Backbone interact. energy: -2.272 local terms energy: -225.940504 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -639.916502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.916502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.916502 (E_RNA) where: Base-Base interactions energy: -350.728 where: short stacking energy: -136.939 Base-Backbone interact. energy: -1.499 local terms energy: -179.689524 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -25.810 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1006.745779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.745779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.745779 (E_RNA) where: Base-Base interactions energy: -618.879 where: short stacking energy: -280.356 Base-Backbone interact. energy: -0.556 local terms energy: -279.310388 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -79.264 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1008.919327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.519327 (E_RNA) where: Base-Base interactions energy: -595.449 where: short stacking energy: -282.078 Base-Backbone interact. energy: -0.460 local terms energy: -308.610249 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -89.936 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -916.108930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.108930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.108930 (E_RNA) where: Base-Base interactions energy: -541.938 where: short stacking energy: -231.715 Base-Backbone interact. energy: 0.484 local terms energy: -266.655420 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -950.062251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.062251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.062251 (E_RNA) where: Base-Base interactions energy: -540.476 where: short stacking energy: -253.254 Base-Backbone interact. energy: -0.844 local terms energy: -300.741741 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -84.656 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: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -930.790400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.790400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.190400 (E_RNA) where: Base-Base interactions energy: -559.874 where: short stacking energy: -277.508 Base-Backbone interact. energy: -0.432 local terms energy: -267.883525 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: -102.600 (S_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: 334 Temperature: 1.150000 Total energy: -816.414297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.414297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.014297 (E_RNA) where: Base-Base interactions energy: -482.104 where: short stacking energy: -229.474 Base-Backbone interact. energy: -1.360 local terms energy: -228.549989 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -54.075 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -740.044850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.044850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.044850 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -194.337 Base-Backbone interact. energy: 0.608 local terms energy: -230.995367 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -57.548 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -688.374231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.374231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.374231 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -153.409 Base-Backbone interact. energy: -1.031 local terms energy: -218.845865 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: -108.000 (S_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: 334 Temperature: 1.300000 Total energy: -636.937162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.937162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.537162 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -143.759 Base-Backbone interact. energy: -1.595 local terms energy: -193.056881 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -33.135 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: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -648.556491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.556491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.356491 (E_RNA) where: Base-Base interactions energy: -348.925 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.600 local terms energy: -192.831301 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -46.200 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1015.387336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.387336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.387336 (E_RNA) where: Base-Base interactions energy: -605.147 where: short stacking energy: -283.569 Base-Backbone interact. energy: -0.828 local terms energy: -301.412357 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -85.862 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: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -985.504909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.504909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.104909 (E_RNA) where: Base-Base interactions energy: -593.399 where: short stacking energy: -275.111 Base-Backbone interact. energy: -0.684 local terms energy: -287.021725 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -78.599 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -924.502757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.502757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.502757 (E_RNA) where: Base-Base interactions energy: -555.565 where: short stacking energy: -243.297 Base-Backbone interact. energy: -1.376 local terms energy: -259.560913 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -54.063 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -927.682913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.682913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.482913 (E_RNA) where: Base-Base interactions energy: -556.137 where: short stacking energy: -272.998 Base-Backbone interact. energy: -0.992 local terms energy: -264.353649 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -85.852 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -915.634899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.634899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.234899 (E_RNA) where: Base-Base interactions energy: -542.491 where: short stacking energy: -244.053 Base-Backbone interact. energy: -0.223 local terms energy: -268.520991 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -70.761 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -784.015946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.015946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.015946 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -202.721 Base-Backbone interact. energy: 2.329 local terms energy: -232.594786 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -57.298 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -744.829050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.829050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.629050 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -188.637 Base-Backbone interact. energy: -1.549 local terms energy: -243.369662 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: -106.200 (S_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: 335 Temperature: 1.250000 Total energy: -682.466466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.466466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466466 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.760 local terms energy: -217.682941 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -30.340 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -656.757187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.757187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357187 (E_RNA) where: Base-Base interactions energy: -346.716 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.192 local terms energy: -205.449538 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: -104.400 (S_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: 335 Temperature: 1.350000 Total energy: -647.310250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.310250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910250 (E_RNA) where: Base-Base interactions energy: -349.164 where: short stacking energy: -162.297 Base-Backbone interact. energy: -1.286 local terms energy: -192.460887 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -38.422 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1017.820819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.820819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.820819 (E_RNA) where: Base-Base interactions energy: -600.981 where: short stacking energy: -277.157 Base-Backbone interact. energy: -1.113 local terms energy: -307.726910 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -85.596 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1001.352094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.352094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.152094 (E_RNA) where: Base-Base interactions energy: -602.512 where: short stacking energy: -276.237 Base-Backbone interact. energy: -1.252 local terms energy: -291.388223 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -80.982 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -941.729031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.729031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.729031 (E_RNA) where: Base-Base interactions energy: -582.195 where: short stacking energy: -245.677 Base-Backbone interact. energy: -0.952 local terms energy: -250.581701 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -67.692 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: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -945.830322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.830322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.430322 (E_RNA) where: Base-Base interactions energy: -566.457 where: short stacking energy: -268.690 Base-Backbone interact. energy: -1.933 local terms energy: -273.040694 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -81.923 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: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -913.739550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.739550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.539550 (E_RNA) where: Base-Base interactions energy: -531.202 where: short stacking energy: -254.083 Base-Backbone interact. energy: -1.245 local terms energy: -275.092803 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -72.172 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -790.075155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.075155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.275155 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -204.159 Base-Backbone interact. energy: 0.306 local terms energy: -243.508760 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -59.210 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: 336 Temperature: 1.200000 Total energy: -753.786381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.786381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.786381 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -204.505 Base-Backbone interact. energy: 2.904 local terms energy: -228.465743 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -669.847963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.847963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847963 (E_RNA) where: Base-Base interactions energy: -364.034 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.122 local terms energy: -197.691689 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -36.822 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -688.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082342 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -166.557 Base-Backbone interact. energy: -1.267 local terms energy: -204.296076 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -37.480 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: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -659.043627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.043627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643627 (E_RNA) where: Base-Base interactions energy: -355.599 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.863 local terms energy: -198.181266 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1011.014864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.014864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.814864 (E_RNA) where: Base-Base interactions energy: -613.037 where: short stacking energy: -288.532 Base-Backbone interact. energy: -0.929 local terms energy: -290.848481 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -85.933 Dist. restrs. and SS energy: -106.200 (S_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: 337 Temperature: 0.950000 Total energy: -970.996124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.996124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.796124 (E_RNA) where: Base-Base interactions energy: -587.358 where: short stacking energy: -235.820 Base-Backbone interact. energy: -0.038 local terms energy: -277.399849 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -54.362 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -966.560110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.560110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.560110 (E_RNA) where: Base-Base interactions energy: -581.318 where: short stacking energy: -263.260 Base-Backbone interact. energy: -0.627 local terms energy: -276.615662 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -80.680 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: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -957.463839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.463839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.463839 (E_RNA) where: Base-Base interactions energy: -569.731 where: short stacking energy: -271.682 Base-Backbone interact. energy: -0.372 local terms energy: -279.360900 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -79.249 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -923.577143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.577143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.577143 (E_RNA) where: Base-Base interactions energy: -543.816 where: short stacking energy: -261.496 Base-Backbone interact. energy: -0.543 local terms energy: -271.217924 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -79.577 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -826.289589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.289589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.289589 (E_RNA) where: Base-Base interactions energy: -465.910 where: short stacking energy: -217.176 Base-Backbone interact. energy: -0.487 local terms energy: -251.892792 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -67.196 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -710.589369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.589369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.389369 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -169.660 Base-Backbone interact. energy: 0.346 local terms energy: -224.467310 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -41.493 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -677.687599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.687599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887599 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.909 local terms energy: -205.591366 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -39.362 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: 337 Temperature: 1.300000 Total energy: -634.831149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.831149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.231149 (E_RNA) where: Base-Base interactions energy: -344.273 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.240 local terms energy: -187.717907 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -625.761202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.761202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.561202 (E_RNA) where: Base-Base interactions energy: -329.400 where: short stacking energy: -141.980 Base-Backbone interact. energy: 0.222 local terms energy: -190.383196 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -22.939 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1001.679008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.679008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.679008 (E_RNA) where: Base-Base interactions energy: -620.322 where: short stacking energy: -264.234 Base-Backbone interact. energy: -0.325 local terms energy: -273.031851 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -64.222 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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1000.644891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.644891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.644891 (E_RNA) where: Base-Base interactions energy: -601.950 where: short stacking energy: -295.067 Base-Backbone interact. energy: -0.847 local terms energy: -289.848060 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -87.519 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: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -974.524996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.524996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.524996 (E_RNA) where: Base-Base interactions energy: -577.719 where: short stacking energy: -295.803 Base-Backbone interact. energy: 1.733 local terms energy: -290.538977 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -86.330 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -972.748875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.748875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.748875 (E_RNA) where: Base-Base interactions energy: -585.191 where: short stacking energy: -272.301 Base-Backbone interact. energy: -0.544 local terms energy: -279.014608 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -88.715 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -874.070057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.070057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.670057 (E_RNA) where: Base-Base interactions energy: -491.206 where: short stacking energy: -244.716 Base-Backbone interact. energy: -0.556 local terms energy: -277.908100 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -78.105 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -897.422623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.422623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.422623 (E_RNA) where: Base-Base interactions energy: -525.898 where: short stacking energy: -250.212 Base-Backbone interact. energy: -1.108 local terms energy: -262.416488 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -75.674 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -736.506249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.506249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.306249 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -188.148 Base-Backbone interact. energy: 1.152 local terms energy: -217.905885 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -717.857232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.857232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.657232 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -182.807 Base-Backbone interact. energy: 1.038 local terms energy: -217.829095 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -43.469 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -621.999292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.999292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799292 (E_RNA) where: Base-Base interactions energy: -338.493 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.697 local terms energy: -176.609621 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -17.862 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -639.581755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.581755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781755 (E_RNA) where: Base-Base interactions energy: -333.469 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.451 local terms energy: -204.861606 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -30.324 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -975.213977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.213977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.213977 (E_RNA) where: Base-Base interactions energy: -605.790 where: short stacking energy: -239.787 Base-Backbone interact. energy: -2.985 local terms energy: -258.439014 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -59.948 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1014.229272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.229272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.229272 (E_RNA) where: Base-Base interactions energy: -617.732 where: short stacking energy: -291.507 Base-Backbone interact. energy: -0.926 local terms energy: -287.571945 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -91.128 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -964.954613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.954613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.954613 (E_RNA) where: Base-Base interactions energy: -565.745 where: short stacking energy: -272.850 Base-Backbone interact. energy: -1.487 local terms energy: -289.722396 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -47.469 tors. eta vs tors. theta energy: -88.860 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: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -953.183749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.183749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.183749 (E_RNA) where: Base-Base interactions energy: -578.009 where: short stacking energy: -269.933 Base-Backbone interact. energy: -0.067 local terms energy: -267.108572 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -81.086 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -836.815012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.815012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.615012 (E_RNA) where: Base-Base interactions energy: -481.562 where: short stacking energy: -232.782 Base-Backbone interact. energy: -0.116 local terms energy: -248.936671 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -64.802 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -895.955128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.955128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.755128 (E_RNA) where: Base-Base interactions energy: -513.743 where: short stacking energy: -248.602 Base-Backbone interact. energy: -1.142 local terms energy: -274.870285 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -78.356 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -734.542185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.542185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.542185 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -202.656 Base-Backbone interact. energy: 1.217 local terms energy: -226.490766 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -50.147 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: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -652.544174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.544174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544174 (E_RNA) where: Base-Base interactions energy: -350.535 where: short stacking energy: -146.896 Base-Backbone interact. energy: 0.308 local terms energy: -194.316709 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -19.485 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -656.529835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.529835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.129835 (E_RNA) where: Base-Base interactions energy: -344.643 where: short stacking energy: -150.736 Base-Backbone interact. energy: -0.886 local terms energy: -206.600845 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -39.182 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -641.066312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.066312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.866312 (E_RNA) where: Base-Base interactions energy: -342.026 where: short stacking energy: -149.584 Base-Backbone interact. energy: 0.823 local terms energy: -193.662964 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -25.827 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -998.621031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.621031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.421031 (E_RNA) where: Base-Base interactions energy: -581.910 where: short stacking energy: -265.049 Base-Backbone interact. energy: -3.387 local terms energy: -307.123599 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -80.513 Dist. restrs. and SS energy: -106.200 (S_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: 340 Temperature: 0.950000 Total energy: -976.046078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.046078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.846078 (E_RNA) where: Base-Base interactions energy: -598.498 where: short stacking energy: -255.886 Base-Backbone interact. energy: -1.310 local terms energy: -270.038515 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -64.128 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -971.319894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.319894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.319894 (E_RNA) where: Base-Base interactions energy: -568.985 where: short stacking energy: -254.711 Base-Backbone interact. energy: -1.746 local terms energy: -292.589471 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -48.345 tors. eta vs tors. theta energy: -77.808 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -952.750541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.750541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.750541 (E_RNA) where: Base-Base interactions energy: -569.545 where: short stacking energy: -278.828 Base-Backbone interact. energy: -1.160 local terms energy: -274.045827 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -78.589 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -899.286593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.286593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.286593 (E_RNA) where: Base-Base interactions energy: -520.295 where: short stacking energy: -241.117 Base-Backbone interact. energy: -0.702 local terms energy: -270.289175 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -69.240 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -823.078942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.078942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.678942 (E_RNA) where: Base-Base interactions energy: -462.937 where: short stacking energy: -227.008 Base-Backbone interact. energy: -0.830 local terms energy: -254.911823 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -71.785 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: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -777.245683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.245683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.045683 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -217.397 Base-Backbone interact. energy: -1.740 local terms energy: -246.661303 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: -106.200 (S_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: 340 Temperature: 1.250000 Total energy: -662.263734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.263734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263734 (E_RNA) where: Base-Base interactions energy: -360.591 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.569 local terms energy: -202.104266 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -32.089 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -673.937041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.937041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737041 (E_RNA) where: Base-Base interactions energy: -361.351 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.576 local terms energy: -205.809585 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -30.671 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -650.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781374 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -165.242 Base-Backbone interact. energy: 0.168 local terms energy: -190.868096 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -25.216 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: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1007.322052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.322052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.322052 (E_RNA) where: Base-Base interactions energy: -596.455 where: short stacking energy: -272.470 Base-Backbone interact. energy: -0.722 local terms energy: -302.144426 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: -108.000 (S_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: 341 Temperature: 0.950000 Total energy: -971.389353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.389353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.189353 (E_RNA) where: Base-Base interactions energy: -593.842 where: short stacking energy: -251.729 Base-Backbone interact. energy: -0.987 local terms energy: -270.360182 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -996.984418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.984418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.784418 (E_RNA) where: Base-Base interactions energy: -604.420 where: short stacking energy: -281.822 Base-Backbone interact. energy: -1.759 local terms energy: -284.605011 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -82.969 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -928.401052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.401052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.001052 (E_RNA) where: Base-Base interactions energy: -529.219 where: short stacking energy: -257.049 Base-Backbone interact. energy: -1.239 local terms energy: -293.542832 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -67.901 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -75.918 Dist. restrs. and SS energy: -104.400 (S_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: 341 Temperature: 1.100000 Total energy: -910.676311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.676311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.476311 (E_RNA) where: Base-Base interactions energy: -536.991 where: short stacking energy: -249.100 Base-Backbone interact. energy: -1.460 local terms energy: -266.024950 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -77.522 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -832.951086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.951086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.751086 (E_RNA) where: Base-Base interactions energy: -478.978 where: short stacking energy: -228.043 Base-Backbone interact. energy: -0.651 local terms energy: -247.122279 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -736.978539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.978539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.778539 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -194.723 Base-Backbone interact. energy: -0.488 local terms energy: -226.662139 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -51.280 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -693.176902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.176902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176902 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -167.294 Base-Backbone interact. energy: 3.054 local terms energy: -217.773169 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -36.187 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -678.026646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.026646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026646 (E_RNA) where: Base-Base interactions energy: -347.372 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.462 local terms energy: -222.191880 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -41.850 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -655.937953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.937953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337953 (E_RNA) where: Base-Base interactions energy: -357.298 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.986 local terms energy: -195.054190 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: -102.600 (S_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: 342 Temperature: 0.900000 Total energy: -1011.781104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.781104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.781104 (E_RNA) where: Base-Base interactions energy: -600.165 where: short stacking energy: -281.002 Base-Backbone interact. energy: 2.567 local terms energy: -306.183226 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -86.781 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -945.424667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.424667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.424667 (E_RNA) where: Base-Base interactions energy: -579.883 where: short stacking energy: -227.982 Base-Backbone interact. energy: -0.813 local terms energy: -256.728546 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -53.869 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -993.152101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.152101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.952101 (E_RNA) where: Base-Base interactions energy: -593.220 where: short stacking energy: -271.375 Base-Backbone interact. energy: -0.871 local terms energy: -292.861110 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -87.078 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -941.738901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.738901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.738901 (E_RNA) where: Base-Base interactions energy: -562.821 where: short stacking energy: -260.880 Base-Backbone interact. energy: -1.345 local terms energy: -269.573461 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -80.923 Dist. restrs. and SS energy: -108.000 (S_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: 342 Temperature: 1.100000 Total energy: -901.271451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.271451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.271451 (E_RNA) where: Base-Base interactions energy: -514.696 where: short stacking energy: -245.953 Base-Backbone interact. energy: -1.274 local terms energy: -277.302325 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -75.635 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: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -797.398383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.398383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.398383 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -209.664 Base-Backbone interact. energy: -0.414 local terms energy: -261.512828 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -63.301 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -712.967023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.967023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.367023 (E_RNA) where: Base-Base interactions energy: -387.208 where: short stacking energy: -181.702 Base-Backbone interact. energy: -0.550 local terms energy: -222.609341 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: -102.600 (S_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: 342 Temperature: 1.250000 Total energy: -683.890361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.890361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690361 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.646 local terms energy: -205.645454 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -39.036 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -664.963657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.963657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763657 (E_RNA) where: Base-Base interactions energy: -368.128 where: short stacking energy: -149.009 Base-Backbone interact. energy: -1.005 local terms energy: -189.630528 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -28.512 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -652.445155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.445155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245155 (E_RNA) where: Base-Base interactions energy: -345.661 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.407 local terms energy: -200.176730 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -106.200 (S_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: 343 Temperature: 0.900000 Total energy: -1033.199201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.199201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.199201 (E_RNA) where: Base-Base interactions energy: -629.633 where: short stacking energy: -297.113 Base-Backbone interact. energy: -0.983 local terms energy: -294.583960 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -85.804 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1005.362938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.362938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.362938 (E_RNA) where: Base-Base interactions energy: -605.832 where: short stacking energy: -277.938 Base-Backbone interact. energy: 1.678 local terms energy: -293.209184 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -83.530 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -920.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.142469 (E_RNA) where: Base-Base interactions energy: -563.943 where: short stacking energy: -237.526 Base-Backbone interact. energy: -0.014 local terms energy: -250.185648 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -921.295151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.295151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.895151 (E_RNA) where: Base-Base interactions energy: -538.112 where: short stacking energy: -253.340 Base-Backbone interact. energy: 0.197 local terms energy: -278.980780 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: -104.400 (S_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: 343 Temperature: 1.100000 Total energy: -929.039146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.039146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.039146 (E_RNA) where: Base-Base interactions energy: -548.101 where: short stacking energy: -270.997 Base-Backbone interact. energy: -1.067 local terms energy: -271.870756 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -84.506 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -757.735486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.735486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.135486 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -211.706 Base-Backbone interact. energy: 0.998 local terms energy: -226.664666 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -732.785561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.785561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.785561 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.661 local terms energy: -228.259982 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -43.122 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -644.229193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.229193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.229193 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.039 local terms energy: -190.516936 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -23.897 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -640.647971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.647971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.447971 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -146.755 Base-Backbone interact. energy: -1.455 local terms energy: -182.363840 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -28.829 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -670.310627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.310627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110627 (E_RNA) where: Base-Base interactions energy: -351.056 where: short stacking energy: -151.069 Base-Backbone interact. energy: -1.600 local terms energy: -211.454669 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -38.183 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1025.870890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.870890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.870890 (E_RNA) where: Base-Base interactions energy: -608.253 where: short stacking energy: -285.797 Base-Backbone interact. energy: 0.392 local terms energy: -310.010692 where: bonds (distance) C4'-P energy: -63.134 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -86.572 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1012.920739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.920739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.720739 (E_RNA) where: Base-Base interactions energy: -604.531 where: short stacking energy: -281.311 Base-Backbone interact. energy: -0.695 local terms energy: -301.494319 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -81.845 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -939.995313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.995313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.995313 (E_RNA) where: Base-Base interactions energy: -549.068 where: short stacking energy: -263.409 Base-Backbone interact. energy: 0.596 local terms energy: -283.522716 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -82.476 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -903.119580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.119580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.119580 (E_RNA) where: Base-Base interactions energy: -543.398 where: short stacking energy: -215.628 Base-Backbone interact. energy: -0.800 local terms energy: -250.921485 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -55.524 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -937.521685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.521685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.521685 (E_RNA) where: Base-Base interactions energy: -560.739 where: short stacking energy: -268.641 Base-Backbone interact. energy: -0.860 local terms energy: -267.922796 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -85.764 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -763.138738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.138738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.138738 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -202.221 Base-Backbone interact. energy: -1.286 local terms energy: -220.857420 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -51.422 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -734.868871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.868871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.668871 (E_RNA) where: Base-Base interactions energy: -400.803 where: short stacking energy: -189.190 Base-Backbone interact. energy: -0.441 local terms energy: -227.424988 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: -106.200 (S_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: 344 Temperature: 1.250000 Total energy: -658.092682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.092682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.692682 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.719 local terms energy: -196.816037 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: -104.400 (S_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: 344 Temperature: 1.300000 Total energy: -657.042064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.042064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042064 (E_RNA) where: Base-Base interactions energy: -332.568 where: short stacking energy: -144.234 Base-Backbone interact. energy: -2.371 local terms energy: -214.103404 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -38.428 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -619.130281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.130281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.930281 (E_RNA) where: Base-Base interactions energy: -321.576 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.814 local terms energy: -190.540061 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -26.166 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1011.802815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.802815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.602815 (E_RNA) where: Base-Base interactions energy: -607.775 where: short stacking energy: -284.448 Base-Backbone interact. energy: -0.480 local terms energy: -297.348564 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -90.751 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1005.981268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.981268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.981268 (E_RNA) where: Base-Base interactions energy: -606.029 where: short stacking energy: -277.208 Base-Backbone interact. energy: -0.862 local terms energy: -291.090394 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -86.315 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -956.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.763570 (E_RNA) where: Base-Base interactions energy: -579.290 where: short stacking energy: -275.756 Base-Backbone interact. energy: 0.030 local terms energy: -269.502754 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -80.922 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: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -922.017077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.017077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.817077 (E_RNA) where: Base-Base interactions energy: -568.800 where: short stacking energy: -216.801 Base-Backbone interact. energy: -0.680 local terms energy: -246.336749 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -48.145 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -930.945250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.945250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.745250 (E_RNA) where: Base-Base interactions energy: -549.482 where: short stacking energy: -261.077 Base-Backbone interact. energy: -0.786 local terms energy: -274.476915 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -80.275 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -790.426341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.426341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.426341 (E_RNA) where: Base-Base interactions energy: -454.579 where: short stacking energy: -208.022 Base-Backbone interact. energy: -1.426 local terms energy: -226.421937 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -44.511 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -739.228368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.228368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.228368 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -194.889 Base-Backbone interact. energy: -0.196 local terms energy: -214.752131 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -38.888 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -700.177739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.177739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777739 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -185.061 Base-Backbone interact. energy: -0.319 local terms energy: -211.887761 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -48.422 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -643.348423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.348423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.148423 (E_RNA) where: Base-Base interactions energy: -341.264 where: short stacking energy: -150.570 Base-Backbone interact. energy: -2.045 local terms energy: -193.839773 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -29.966 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -630.034887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.034887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.634887 (E_RNA) where: Base-Base interactions energy: -344.635 where: short stacking energy: -156.979 Base-Backbone interact. energy: 0.409 local terms energy: -181.408895 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -31.651 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1015.913455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.913455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.913455 (E_RNA) where: Base-Base interactions energy: -606.260 where: short stacking energy: -287.572 Base-Backbone interact. energy: -2.393 local terms energy: -299.259992 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -87.594 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1019.485609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.485609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.485609 (E_RNA) where: Base-Base interactions energy: -599.137 where: short stacking energy: -272.895 Base-Backbone interact. energy: -1.419 local terms energy: -310.929531 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -90.679 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -975.123953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.123953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.123953 (E_RNA) where: Base-Base interactions energy: -583.048 where: short stacking energy: -277.760 Base-Backbone interact. energy: 0.014 local terms energy: -284.089993 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -84.325 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -897.782557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.782557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.782557 (E_RNA) where: Base-Base interactions energy: -536.840 where: short stacking energy: -213.829 Base-Backbone interact. energy: -2.226 local terms energy: -250.717240 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -48.297 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: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -933.638194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.638194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.438194 (E_RNA) where: Base-Base interactions energy: -562.939 where: short stacking energy: -260.076 Base-Backbone interact. energy: 2.049 local terms energy: -266.547447 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -75.319 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -799.265413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.265413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.265413 (E_RNA) where: Base-Base interactions energy: -454.803 where: short stacking energy: -215.554 Base-Backbone interact. energy: -0.895 local terms energy: -235.566782 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -52.396 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: 346 Temperature: 1.200000 Total energy: -704.149313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.149313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149313 (E_RNA) where: Base-Base interactions energy: -389.040 where: short stacking energy: -181.788 Base-Backbone interact. energy: -1.202 local terms energy: -205.907345 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -31.692 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -740.708271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.708271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.508271 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -192.773 Base-Backbone interact. energy: -0.099 local terms energy: -221.109298 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -633.208123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.208123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.808123 (E_RNA) where: Base-Base interactions energy: -350.681 where: short stacking energy: -156.843 Base-Backbone interact. energy: 5.033 local terms energy: -192.160320 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -644.574329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.574329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574329 (E_RNA) where: Base-Base interactions energy: -338.190 where: short stacking energy: -144.101 Base-Backbone interact. energy: -1.312 local terms energy: -197.072677 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -24.440 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: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1007.275598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.275598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.075598 (E_RNA) where: Base-Base interactions energy: -588.389 where: short stacking energy: -281.439 Base-Backbone interact. energy: -0.664 local terms energy: -312.022470 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -83.160 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1005.601052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.601052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.601052 (E_RNA) where: Base-Base interactions energy: -583.748 where: short stacking energy: -258.968 Base-Backbone interact. energy: -1.366 local terms energy: -312.487370 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -87.830 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -975.415264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.215264 (E_RNA) where: Base-Base interactions energy: -583.479 where: short stacking energy: -286.359 Base-Backbone interact. energy: 0.009 local terms energy: -285.745941 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -80.307 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -938.736501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.736501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.536501 (E_RNA) where: Base-Base interactions energy: -554.171 where: short stacking energy: -260.949 Base-Backbone interact. energy: -1.000 local terms energy: -277.365811 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -83.855 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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -869.138897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.138897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.138897 (E_RNA) where: Base-Base interactions energy: -534.365 where: short stacking energy: -199.179 Base-Backbone interact. energy: -1.033 local terms energy: -225.740626 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -732.580553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.580553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.180553 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.342 local terms energy: -228.612779 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -38.834 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -757.923093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.923093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.923093 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -212.029 Base-Backbone interact. energy: 2.077 local terms energy: -220.110751 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -58.135 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -724.647266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.647266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.247266 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -187.435 Base-Backbone interact. energy: -0.812 local terms energy: -222.243409 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -50.052 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -634.438018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.438018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.838018 (E_RNA) where: Base-Base interactions energy: -327.498 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.299 local terms energy: -204.040360 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -629.415795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.415795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.215795 (E_RNA) where: Base-Base interactions energy: -332.759 where: short stacking energy: -130.847 Base-Backbone interact. energy: -1.220 local terms energy: -189.236862 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1023.497793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.497793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.297793 (E_RNA) where: Base-Base interactions energy: -617.544 where: short stacking energy: -295.648 Base-Backbone interact. energy: 0.826 local terms energy: -300.579359 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -990.833741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.833741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.633741 (E_RNA) where: Base-Base interactions energy: -593.797 where: short stacking energy: -269.007 Base-Backbone interact. energy: -1.196 local terms energy: -289.640406 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: -106.200 (S_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: 348 Temperature: 1.000000 Total energy: -965.272685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.272685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.072685 (E_RNA) where: Base-Base interactions energy: -569.147 where: short stacking energy: -269.434 Base-Backbone interact. energy: -1.578 local terms energy: -288.347802 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -83.371 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -944.103854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.103854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.103854 (E_RNA) where: Base-Base interactions energy: -567.844 where: short stacking energy: -269.323 Base-Backbone interact. energy: -0.544 local terms energy: -267.716355 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -80.108 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -843.419900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.419900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.419900 (E_RNA) where: Base-Base interactions energy: -511.377 where: short stacking energy: -194.770 Base-Backbone interact. energy: -0.386 local terms energy: -223.656815 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -52.355 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -762.257603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.257603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.857603 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -190.093 Base-Backbone interact. energy: 1.721 local terms energy: -237.443224 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -54.577 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -723.936931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.936931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.136931 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -188.142 Base-Backbone interact. energy: -1.016 local terms energy: -215.118936 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -48.849 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: 348 Temperature: 1.250000 Total energy: -711.504961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.504961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104961 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -183.257 Base-Backbone interact. energy: 0.471 local terms energy: -220.986202 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -42.934 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -668.345384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.345384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.345384 (E_RNA) where: Base-Base interactions energy: -356.985 where: short stacking energy: -159.429 Base-Backbone interact. energy: 1.530 local terms energy: -204.890250 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -34.283 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -623.548366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.548366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.548366 (E_RNA) where: Base-Base interactions energy: -329.861 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.200 local terms energy: -185.486761 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -32.667 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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1024.651478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.651478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.451478 (E_RNA) where: Base-Base interactions energy: -602.536 where: short stacking energy: -287.317 Base-Backbone interact. energy: -0.506 local terms energy: -315.409312 where: bonds (distance) C4'-P energy: -62.344 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -87.542 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: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -988.667773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.667773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.667773 (E_RNA) where: Base-Base interactions energy: -580.672 where: short stacking energy: -279.971 Base-Backbone interact. energy: 0.069 local terms energy: -300.064461 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -89.912 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -967.291623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.291623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.691623 (E_RNA) where: Base-Base interactions energy: -581.117 where: short stacking energy: -272.100 Base-Backbone interact. energy: 2.170 local terms energy: -285.744122 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -81.746 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -933.904243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.904243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.904243 (E_RNA) where: Base-Base interactions energy: -554.800 where: short stacking energy: -266.284 Base-Backbone interact. energy: 0.864 local terms energy: -271.968570 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -90.631 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: 349 Temperature: 1.100000 Total energy: -890.587874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.587874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.587874 (E_RNA) where: Base-Base interactions energy: -541.112 where: short stacking energy: -216.258 Base-Backbone interact. energy: -2.290 local terms energy: -239.185919 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -48.773 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -772.045666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.045666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.045666 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -204.817 Base-Backbone interact. energy: 0.065 local terms energy: -236.657852 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -51.269 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -729.772240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.772240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.772240 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -207.190 Base-Backbone interact. energy: -0.227 local terms energy: -207.450054 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.604 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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -729.100402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.100402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.900402 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -195.483 Base-Backbone interact. energy: -0.573 local terms energy: -213.748232 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -49.461 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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -647.965626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.965626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565626 (E_RNA) where: Base-Base interactions energy: -341.065 where: short stacking energy: -144.025 Base-Backbone interact. energy: -1.569 local terms energy: -200.930834 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -609.704931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.504931 (E_RNA) where: Base-Base interactions energy: -313.420 where: short stacking energy: -137.548 Base-Backbone interact. energy: -1.213 local terms energy: -188.872111 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1022.154798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.154798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.154798 (E_RNA) where: Base-Base interactions energy: -593.428 where: short stacking energy: -283.299 Base-Backbone interact. energy: -1.299 local terms energy: -319.427317 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -86.727 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: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1008.473030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.473030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.473030 (E_RNA) where: Base-Base interactions energy: -596.649 where: short stacking energy: -267.056 Base-Backbone interact. energy: -0.958 local terms energy: -302.865602 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -81.707 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -950.248338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.248338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.248338 (E_RNA) where: Base-Base interactions energy: -561.810 where: short stacking energy: -268.911 Base-Backbone interact. energy: -0.681 local terms energy: -279.758007 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -85.838 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -925.031293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.031293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.031293 (E_RNA) where: Base-Base interactions energy: -545.699 where: short stacking energy: -257.627 Base-Backbone interact. energy: -1.362 local terms energy: -269.969984 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -78.336 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -857.932455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.932455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.732455 (E_RNA) where: Base-Base interactions energy: -499.111 where: short stacking energy: -209.522 Base-Backbone interact. energy: 1.891 local terms energy: -254.512480 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -54.502 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: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -764.570524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.570524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.170524 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -203.635 Base-Backbone interact. energy: -1.285 local terms energy: -233.434775 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -702.781739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.781739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581739 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -176.305 Base-Backbone interact. energy: 0.381 local terms energy: -210.809699 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -710.190024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.190024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990024 (E_RNA) where: Base-Base interactions energy: -382.752 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.889 local terms energy: -220.348781 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.293 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -640.798084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.798084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.798084 (E_RNA) where: Base-Base interactions energy: -349.449 where: short stacking energy: -152.914 Base-Backbone interact. energy: -2.722 local terms energy: -180.627249 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -26.748 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -640.663544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.663544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.263544 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.316 local terms energy: -182.371392 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1017.526073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.526073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.526073 (E_RNA) where: Base-Base interactions energy: -603.033 where: short stacking energy: -286.536 Base-Backbone interact. energy: -1.046 local terms energy: -305.446540 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -88.690 Dist. restrs. and SS energy: -108.000 (S_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: 351 Temperature: 0.950000 Total energy: -995.775821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.775821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.775821 (E_RNA) where: Base-Base interactions energy: -598.695 where: short stacking energy: -279.524 Base-Backbone interact. energy: -0.029 local terms energy: -289.051675 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -85.927 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -952.152151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.152151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.152151 (E_RNA) where: Base-Base interactions energy: -555.387 where: short stacking energy: -273.110 Base-Backbone interact. energy: -1.490 local terms energy: -287.274983 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -42.588 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -936.161886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.161886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.561886 (E_RNA) where: Base-Base interactions energy: -561.450 where: short stacking energy: -248.539 Base-Backbone interact. energy: -0.935 local terms energy: -271.176543 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -70.962 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -842.945154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.945154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.945154 (E_RNA) where: Base-Base interactions energy: -506.294 where: short stacking energy: -216.553 Base-Backbone interact. energy: -2.255 local terms energy: -226.395435 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -62.966 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -760.396576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.396576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.396576 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -197.663 Base-Backbone interact. energy: -0.927 local terms energy: -232.549486 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -48.425 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -704.453847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.453847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453847 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.153 local terms energy: -212.283414 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -42.942 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -685.811205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.811205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411205 (E_RNA) where: Base-Base interactions energy: -385.599 where: short stacking energy: -189.653 Base-Backbone interact. energy: -0.525 local terms energy: -195.286517 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -45.353 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -638.728454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.728454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528454 (E_RNA) where: Base-Base interactions energy: -351.127 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.658 local terms energy: -180.743334 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -26.991 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -631.235641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.235641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.835641 (E_RNA) where: Base-Base interactions energy: -335.805 where: short stacking energy: -151.341 Base-Backbone interact. energy: -1.808 local terms energy: -189.222387 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: -104.400 (S_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: 352 Temperature: 0.900000 Total energy: -1007.013471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.013471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.013471 (E_RNA) where: Base-Base interactions energy: -597.481 where: short stacking energy: -271.314 Base-Backbone interact. energy: -1.261 local terms energy: -300.271053 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -84.084 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -989.288347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.288347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.288347 (E_RNA) where: Base-Base interactions energy: -576.452 where: short stacking energy: -264.264 Base-Backbone interact. energy: -0.538 local terms energy: -304.298998 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -81.684 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -941.118778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.118778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.118778 (E_RNA) where: Base-Base interactions energy: -545.197 where: short stacking energy: -251.942 Base-Backbone interact. energy: 0.135 local terms energy: -288.056355 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -79.580 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -937.013711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.013711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.613711 (E_RNA) where: Base-Base interactions energy: -552.135 where: short stacking energy: -275.191 Base-Backbone interact. energy: -0.515 local terms energy: -279.963868 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -79.661 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: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -863.556116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.556116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.556116 (E_RNA) where: Base-Base interactions energy: -529.331 where: short stacking energy: -227.459 Base-Backbone interact. energy: 0.752 local terms energy: -226.976883 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -52.726 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -770.612863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.612863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.412863 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -200.504 Base-Backbone interact. energy: -0.195 local terms energy: -221.460664 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -41.699 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -713.501739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.501739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501739 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.293 local terms energy: -232.181046 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -45.247 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -686.210555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.210555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.210555 (E_RNA) where: Base-Base interactions energy: -371.146 where: short stacking energy: -162.734 Base-Backbone interact. energy: 1.312 local terms energy: -208.376235 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -27.577 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -637.775962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.775962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.575962 (E_RNA) where: Base-Base interactions energy: -341.487 where: short stacking energy: -145.438 Base-Backbone interact. energy: -1.565 local terms energy: -188.524700 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -20.185 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -623.135787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.135787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.935787 (E_RNA) where: Base-Base interactions energy: -328.400 where: short stacking energy: -139.109 Base-Backbone interact. energy: 1.292 local terms energy: -189.828051 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1008.098771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.098771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.098771 (E_RNA) where: Base-Base interactions energy: -611.211 where: short stacking energy: -288.147 Base-Backbone interact. energy: -0.781 local terms energy: -288.106446 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -84.482 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -975.475140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.475140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.475140 (E_RNA) where: Base-Base interactions energy: -571.776 where: short stacking energy: -269.540 Base-Backbone interact. energy: -0.480 local terms energy: -295.218653 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -83.012 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -961.267845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.267845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.267845 (E_RNA) where: Base-Base interactions energy: -574.118 where: short stacking energy: -261.806 Base-Backbone interact. energy: -1.446 local terms energy: -277.703875 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -77.149 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -877.192789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.192789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.192789 (E_RNA) where: Base-Base interactions energy: -519.122 where: short stacking energy: -226.355 Base-Backbone interact. energy: -0.396 local terms energy: -249.674481 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -56.653 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -918.740289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.740289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.740289 (E_RNA) where: Base-Base interactions energy: -538.747 where: short stacking energy: -255.650 Base-Backbone interact. energy: -0.307 local terms energy: -271.686645 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -77.091 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -739.448724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.448724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.848724 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -194.944 Base-Backbone interact. energy: -0.743 local terms energy: -237.795129 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -728.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.548702 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -192.637 Base-Backbone interact. energy: -0.476 local terms energy: -215.116773 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -40.416 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: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -671.363733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.363733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763733 (E_RNA) where: Base-Base interactions energy: -357.975 where: short stacking energy: -154.484 Base-Backbone interact. energy: -1.698 local terms energy: -209.090827 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -627.973895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.973895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573895 (E_RNA) where: Base-Base interactions energy: -336.876 where: short stacking energy: -145.793 Base-Backbone interact. energy: -1.232 local terms energy: -185.465280 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -624.005580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.005580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.205580 (E_RNA) where: Base-Base interactions energy: -344.343 where: short stacking energy: -148.233 Base-Backbone interact. energy: -1.185 local terms energy: -177.677757 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -21.081 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: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1013.638519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.638519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.438519 (E_RNA) where: Base-Base interactions energy: -610.754 where: short stacking energy: -293.413 Base-Backbone interact. energy: -1.360 local terms energy: -295.324537 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -88.060 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -989.775136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.775136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.775136 (E_RNA) where: Base-Base interactions energy: -592.174 where: short stacking energy: -267.376 Base-Backbone interact. energy: -0.382 local terms energy: -289.219252 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -81.848 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -964.290968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.290968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.290968 (E_RNA) where: Base-Base interactions energy: -579.218 where: short stacking energy: -266.874 Base-Backbone interact. energy: -1.257 local terms energy: -275.815398 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -83.853 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -872.245554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.245554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.845554 (E_RNA) where: Base-Base interactions energy: -522.016 where: short stacking energy: -225.457 Base-Backbone interact. energy: 1.059 local terms energy: -246.888852 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -56.256 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -922.215930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.215930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.815930 (E_RNA) where: Base-Base interactions energy: -539.704 where: short stacking energy: -264.127 Base-Backbone interact. energy: -0.330 local terms energy: -277.782642 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -77.098 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -746.191098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.191098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.991098 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -189.944 Base-Backbone interact. energy: -0.031 local terms energy: -231.184105 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -668.673616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.673616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673616 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -161.268 Base-Backbone interact. energy: 2.362 local terms energy: -195.331399 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -24.595 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -676.152152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.152152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152152 (E_RNA) where: Base-Base interactions energy: -360.144 where: short stacking energy: -171.426 Base-Backbone interact. energy: -1.507 local terms energy: -206.501632 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -28.926 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -632.791925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.791925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.791925 (E_RNA) where: Base-Base interactions energy: -333.391 where: short stacking energy: -132.091 Base-Backbone interact. energy: 0.192 local terms energy: -191.593337 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -18.852 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -617.507058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.507058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.507058 (E_RNA) where: Base-Base interactions energy: -354.818 where: short stacking energy: -132.980 Base-Backbone interact. energy: -1.053 local terms energy: -153.635700 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -13.546 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: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1036.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.901269 (E_RNA) where: Base-Base interactions energy: -615.524 where: short stacking energy: -299.477 Base-Backbone interact. energy: -0.934 local terms energy: -312.443608 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -51.879 tors. eta vs tors. theta energy: -91.378 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -995.328720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.328720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.128720 (E_RNA) where: Base-Base interactions energy: -579.088 where: short stacking energy: -266.379 Base-Backbone interact. energy: -1.502 local terms energy: -308.538910 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -58.960 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -46.747 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: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -990.751615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.751615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.351615 (E_RNA) where: Base-Base interactions energy: -589.907 where: short stacking energy: -269.005 Base-Backbone interact. energy: -0.979 local terms energy: -295.465992 where: bonds (distance) C4'-P energy: -58.126 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -86.601 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -959.483537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.483537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.283537 (E_RNA) where: Base-Base interactions energy: -575.246 where: short stacking energy: -274.142 Base-Backbone interact. energy: -1.326 local terms energy: -276.711472 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -83.418 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: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -864.298841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.298841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.298841 (E_RNA) where: Base-Base interactions energy: -499.280 where: short stacking energy: -206.307 Base-Backbone interact. energy: 1.387 local terms energy: -258.405784 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -58.121 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -776.013422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.013422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.613422 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -196.633 Base-Backbone interact. energy: 1.218 local terms energy: -257.824758 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: -104.400 (S_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: 355 Temperature: 1.200000 Total energy: -694.680778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.680778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680778 (E_RNA) where: Base-Base interactions energy: -390.771 where: short stacking energy: -165.469 Base-Backbone interact. energy: 3.448 local terms energy: -199.358548 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -25.224 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: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -684.677615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.677615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477615 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -164.181 Base-Backbone interact. energy: 0.500 local terms energy: -220.285135 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -653.422455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.422455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.422455 (E_RNA) where: Base-Base interactions energy: -361.813 where: short stacking energy: -154.596 Base-Backbone interact. energy: -1.150 local terms energy: -182.459535 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -23.851 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -606.580174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.380174 (E_RNA) where: Base-Base interactions energy: -316.941 where: short stacking energy: -131.696 Base-Backbone interact. energy: 3.705 local terms energy: -187.144066 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1036.452907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.452907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.452907 (E_RNA) where: Base-Base interactions energy: -611.884 where: short stacking energy: -288.243 Base-Backbone interact. energy: -1.033 local terms energy: -315.536046 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -71.332 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -83.884 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -991.247457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.247457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.247457 (E_RNA) where: Base-Base interactions energy: -604.893 where: short stacking energy: -269.889 Base-Backbone interact. energy: 0.633 local terms energy: -278.987321 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -80.065 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -985.309509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.309509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.109509 (E_RNA) where: Base-Base interactions energy: -598.505 where: short stacking energy: -280.252 Base-Backbone interact. energy: -0.896 local terms energy: -279.708579 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -85.663 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -975.465585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.465585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.265585 (E_RNA) where: Base-Base interactions energy: -580.748 where: short stacking energy: -278.185 Base-Backbone interact. energy: 1.146 local terms energy: -289.663554 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -89.318 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -831.772976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.772976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.772976 (E_RNA) where: Base-Base interactions energy: -485.702 where: short stacking energy: -182.595 Base-Backbone interact. energy: 0.096 local terms energy: -238.166566 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -48.843 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: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -766.642013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.642013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.242013 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -201.277 Base-Backbone interact. energy: -1.643 local terms energy: -246.995252 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: -104.400 (S_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: 356 Temperature: 1.200000 Total energy: -720.809952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.809952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.409952 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.765 local terms energy: -231.078296 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -670.622379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.622379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222379 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.567 local terms energy: -203.020923 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: -104.400 (S_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: 356 Temperature: 1.300000 Total energy: -657.539499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.539499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.339499 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -157.536 Base-Backbone interact. energy: -1.727 local terms energy: -191.621688 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -627.993416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.993416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.993416 (E_RNA) where: Base-Base interactions energy: -338.183 where: short stacking energy: -151.126 Base-Backbone interact. energy: 0.752 local terms energy: -182.563165 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -25.538 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1024.485324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.485324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.485324 (E_RNA) where: Base-Base interactions energy: -609.181 where: short stacking energy: -291.753 Base-Backbone interact. energy: -0.523 local terms energy: -306.781679 where: bonds (distance) C4'-P energy: -64.344 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -88.007 Dist. restrs. and SS energy: -108.000 (S_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: 357 Temperature: 0.950000 Total energy: -1015.206507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.206507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.206507 (E_RNA) where: Base-Base interactions energy: -612.032 where: short stacking energy: -282.035 Base-Backbone interact. energy: -0.362 local terms energy: -294.812451 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -40.848 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -950.902885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.902885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.702885 (E_RNA) where: Base-Base interactions energy: -588.191 where: short stacking energy: -252.868 Base-Backbone interact. energy: 0.846 local terms energy: -257.358462 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -936.042792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.042792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.442792 (E_RNA) where: Base-Base interactions energy: -557.562 where: short stacking energy: -256.276 Base-Backbone interact. energy: -0.156 local terms energy: -275.725541 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -81.557 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -824.890591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.890591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.690591 (E_RNA) where: Base-Base interactions energy: -507.704 where: short stacking energy: -203.091 Base-Backbone interact. energy: 6.232 local terms energy: -217.218486 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -43.276 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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -759.444632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.444632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.444632 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -200.107 Base-Backbone interact. energy: -0.449 local terms energy: -226.117778 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -43.991 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -708.991644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.991644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.991644 (E_RNA) where: Base-Base interactions energy: -398.660 where: short stacking energy: -192.347 Base-Backbone interact. energy: 0.015 local terms energy: -202.347006 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.950 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -669.470688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.470688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070688 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -130.145 Base-Backbone interact. energy: 1.594 local terms energy: -224.584368 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -655.073301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.073301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873301 (E_RNA) where: Base-Base interactions energy: -362.003 where: short stacking energy: -160.800 Base-Backbone interact. energy: 0.726 local terms energy: -187.596442 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -31.353 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -619.813357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.813357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.613357 (E_RNA) where: Base-Base interactions energy: -330.494 where: short stacking energy: -137.601 Base-Backbone interact. energy: 0.570 local terms energy: -183.689075 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1032.009154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.009154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.809154 (E_RNA) where: Base-Base interactions energy: -623.803 where: short stacking energy: -277.723 Base-Backbone interact. energy: -0.359 local terms energy: -301.647255 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -83.450 Dist. restrs. and SS energy: -106.200 (S_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: 358 Temperature: 0.950000 Total energy: -1000.211261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.211261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.011261 (E_RNA) where: Base-Base interactions energy: -586.122 where: short stacking energy: -280.067 Base-Backbone interact. energy: 0.644 local terms energy: -308.532629 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -944.229918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.229918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.229918 (E_RNA) where: Base-Base interactions energy: -553.689 where: short stacking energy: -256.490 Base-Backbone interact. energy: -0.754 local terms energy: -281.787290 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -77.575 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: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -910.588562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.588562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.988562 (E_RNA) where: Base-Base interactions energy: -537.096 where: short stacking energy: -237.405 Base-Backbone interact. energy: -1.147 local terms energy: -269.745923 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -67.290 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -779.530766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.530766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.130766 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -219.767 Base-Backbone interact. energy: -0.364 local terms energy: -240.475991 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -54.597 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -835.474055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.474055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.474055 (E_RNA) where: Base-Base interactions energy: -512.280 where: short stacking energy: -207.358 Base-Backbone interact. energy: 0.247 local terms energy: -215.440465 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -45.084 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: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -709.032135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.032135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.232135 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -183.058 Base-Backbone interact. energy: 0.658 local terms energy: -205.401523 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -41.750 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -689.259121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.259121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.259121 (E_RNA) where: Base-Base interactions energy: -369.124 where: short stacking energy: -168.267 Base-Backbone interact. energy: -2.224 local terms energy: -209.911676 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -28.509 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: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -686.334073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.334073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.334073 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -161.937 Base-Backbone interact. energy: -1.176 local terms energy: -187.845512 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -37.603 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -610.922761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.922761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.522761 (E_RNA) where: Base-Base interactions energy: -333.244 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.737 local terms energy: -172.542368 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: -104.400 (S_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: 359 Temperature: 0.900000 Total energy: -1025.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.995388 (E_RNA) where: Base-Base interactions energy: -618.545 where: short stacking energy: -277.324 Base-Backbone interact. energy: 0.337 local terms energy: -299.787992 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -86.503 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -997.987395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.987395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.987395 (E_RNA) where: Base-Base interactions energy: -586.211 where: short stacking energy: -284.194 Base-Backbone interact. energy: -0.182 local terms energy: -303.594873 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -65.818 flat angles P-C4'-P energy: -44.543 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -942.193796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.193796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.193796 (E_RNA) where: Base-Base interactions energy: -567.950 where: short stacking energy: -264.411 Base-Backbone interact. energy: 0.213 local terms energy: -266.457022 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -78.580 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -934.543004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.543004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.543004 (E_RNA) where: Base-Base interactions energy: -566.064 where: short stacking energy: -257.715 Base-Backbone interact. energy: -0.866 local terms energy: -259.613096 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -76.052 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -769.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.228112 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -197.873 Base-Backbone interact. energy: -0.880 local terms energy: -223.867745 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -51.096 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: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -824.357129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.357129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.957129 (E_RNA) where: Base-Base interactions energy: -480.902 where: short stacking energy: -175.390 Base-Backbone interact. energy: 1.242 local terms energy: -240.296773 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: -104.400 (S_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: 359 Temperature: 1.200000 Total energy: -718.302877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.302877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.302877 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -177.937 Base-Backbone interact. energy: 0.430 local terms energy: -229.519628 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -24.595 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -718.209814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.209814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.209814 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -178.290 Base-Backbone interact. energy: -0.758 local terms energy: -204.291373 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -38.305 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -665.711346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.711346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.511346 (E_RNA) where: Base-Base interactions energy: -341.428 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.929 local terms energy: -217.154433 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -31.003 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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -610.229632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.229632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629632 (E_RNA) where: Base-Base interactions energy: -339.995 where: short stacking energy: -145.730 Base-Backbone interact. energy: 0.658 local terms energy: -168.292736 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: -102.600 (S_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: 360 Temperature: 0.900000 Total energy: -1023.744224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.744224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.744224 (E_RNA) where: Base-Base interactions energy: -612.266 where: short stacking energy: -280.722 Base-Backbone interact. energy: -0.360 local terms energy: -303.118527 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -83.908 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: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1005.440306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.440306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.240306 (E_RNA) where: Base-Base interactions energy: -595.189 where: short stacking energy: -289.758 Base-Backbone interact. energy: -0.134 local terms energy: -303.917273 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -91.850 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: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -974.003051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.003051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.603051 (E_RNA) where: Base-Base interactions energy: -589.529 where: short stacking energy: -271.580 Base-Backbone interact. energy: -0.223 local terms energy: -279.851251 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -900.057345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.057345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.057345 (E_RNA) where: Base-Base interactions energy: -529.718 where: short stacking energy: -238.785 Base-Backbone interact. energy: -0.746 local terms energy: -261.593453 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -65.339 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: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -849.244040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.244040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.044040 (E_RNA) where: Base-Base interactions energy: -504.120 where: short stacking energy: -195.845 Base-Backbone interact. energy: -1.776 local terms energy: -237.148089 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -50.181 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: 360 Temperature: 1.150000 Total energy: -743.329748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.329748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.129748 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -183.093 Base-Backbone interact. energy: -0.663 local terms energy: -227.664118 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -743.343328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.343328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.143328 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -186.111 Base-Backbone interact. energy: -1.157 local terms energy: -217.456982 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: -106.200 (S_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: 360 Temperature: 1.250000 Total energy: -678.674530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.674530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474530 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -171.798 Base-Backbone interact. energy: 1.161 local terms energy: -197.730074 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -41.087 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -680.278258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.278258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.278258 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -169.595 Base-Backbone interact. energy: 1.106 local terms energy: -205.712834 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -45.078 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -608.615993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.215993 (E_RNA) where: Base-Base interactions energy: -324.654 where: short stacking energy: -128.814 Base-Backbone interact. energy: -1.049 local terms energy: -178.512977 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: -104.400 (S_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: 361 Temperature: 0.900000 Total energy: -1029.232687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.232687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.232687 (E_RNA) where: Base-Base interactions energy: -620.116 where: short stacking energy: -280.104 Base-Backbone interact. energy: 0.041 local terms energy: -301.157773 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -85.705 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -988.054174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.054174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.054174 (E_RNA) where: Base-Base interactions energy: -591.252 where: short stacking energy: -274.301 Base-Backbone interact. energy: 0.225 local terms energy: -289.027848 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -86.946 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -979.401942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.401942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.401942 (E_RNA) where: Base-Base interactions energy: -584.563 where: short stacking energy: -274.224 Base-Backbone interact. energy: -0.511 local terms energy: -286.328288 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -46.348 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -907.375709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.375709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.375709 (E_RNA) where: Base-Base interactions energy: -528.011 where: short stacking energy: -251.964 Base-Backbone interact. energy: -0.300 local terms energy: -271.064681 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -70.257 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: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -811.403855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.403855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.203855 (E_RNA) where: Base-Base interactions energy: -470.224 where: short stacking energy: -182.691 Base-Backbone interact. energy: -1.625 local terms energy: -233.355090 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: -106.200 (S_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: 361 Temperature: 1.150000 Total energy: -772.371298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.371298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.171298 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.347 local terms energy: -228.874010 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -51.109 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -687.232237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.232237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232237 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -161.448 Base-Backbone interact. energy: 1.469 local terms energy: -201.309798 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -29.520 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -706.479387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.479387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.079387 (E_RNA) where: Base-Base interactions energy: -395.746 where: short stacking energy: -185.657 Base-Backbone interact. energy: 0.321 local terms energy: -206.654767 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: -104.400 (S_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: 361 Temperature: 1.300000 Total energy: -635.141931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.141931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941932 (E_RNA) where: Base-Base interactions energy: -353.560 where: short stacking energy: -160.221 Base-Backbone interact. energy: 2.909 local terms energy: -178.291464 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -595.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.794904 (E_RNA) where: Base-Base interactions energy: -321.796 where: short stacking energy: -134.051 Base-Backbone interact. energy: -1.896 local terms energy: -173.102899 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -24.238 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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1019.857334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.857334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.657334 (E_RNA) where: Base-Base interactions energy: -609.774 where: short stacking energy: -294.201 Base-Backbone interact. energy: -0.451 local terms energy: -303.432303 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -37.048 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1002.633129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.633129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.633129 (E_RNA) where: Base-Base interactions energy: -594.055 where: short stacking energy: -276.973 Base-Backbone interact. energy: 0.019 local terms energy: -300.597180 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -88.303 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -990.872920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.872920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.872920 (E_RNA) where: Base-Base interactions energy: -596.346 where: short stacking energy: -264.254 Base-Backbone interact. energy: 0.108 local terms energy: -286.635273 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -898.175208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.175208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.975208 (E_RNA) where: Base-Base interactions energy: -529.205 where: short stacking energy: -247.574 Base-Backbone interact. energy: -0.044 local terms energy: -262.726603 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -65.736 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -830.631633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.631633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.631633 (E_RNA) where: Base-Base interactions energy: -523.686 where: short stacking energy: -208.021 Base-Backbone interact. energy: -0.608 local terms energy: -198.337572 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.218 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -732.886688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.886688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.886688 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -185.407 Base-Backbone interact. energy: 0.722 local terms energy: -214.563598 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -673.213561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.213561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813561 (E_RNA) where: Base-Base interactions energy: -366.466 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.210 local terms energy: -202.137002 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -33.931 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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -671.458072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.458072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.258072 (E_RNA) where: Base-Base interactions energy: -360.620 where: short stacking energy: -159.729 Base-Backbone interact. energy: -1.542 local terms energy: -203.096619 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -30.115 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -634.973969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.973969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.773969 (E_RNA) where: Base-Base interactions energy: -336.749 where: short stacking energy: -126.621 Base-Backbone interact. energy: -1.357 local terms energy: -190.668119 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -23.794 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -611.499569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.899569 (E_RNA) where: Base-Base interactions energy: -328.356 where: short stacking energy: -131.673 Base-Backbone interact. energy: 1.701 local terms energy: -182.244083 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: -102.600 (S_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: 363 Temperature: 0.900000 Total energy: -1049.142985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.142985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.942985 (E_RNA) where: Base-Base interactions energy: -628.731 where: short stacking energy: -303.066 Base-Backbone interact. energy: -1.616 local terms energy: -312.595729 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -68.478 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -89.514 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -991.925685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.925685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.725685 (E_RNA) where: Base-Base interactions energy: -594.663 where: short stacking energy: -284.635 Base-Backbone interact. energy: -1.972 local terms energy: -289.089877 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -85.059 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -974.125934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.125934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.125934 (E_RNA) where: Base-Base interactions energy: -576.116 where: short stacking energy: -260.056 Base-Backbone interact. energy: -1.572 local terms energy: -288.437884 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -73.443 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -885.332313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.332313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.132313 (E_RNA) where: Base-Base interactions energy: -512.131 where: short stacking energy: -239.208 Base-Backbone interact. energy: -0.432 local terms energy: -266.568959 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -68.853 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: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -790.977628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.977628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.977628 (E_RNA) where: Base-Base interactions energy: -459.495 where: short stacking energy: -174.940 Base-Backbone interact. energy: 0.322 local terms energy: -223.805026 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -31.122 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -727.923929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.923929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.723929 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -177.919 Base-Backbone interact. energy: 2.595 local terms energy: -231.081437 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -45.637 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -689.495794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.495794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495794 (E_RNA) where: Base-Base interactions energy: -373.786 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.771 local terms energy: -206.938530 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -30.297 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -702.057093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.057093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857093 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -189.670 Base-Backbone interact. energy: -0.434 local terms energy: -198.919940 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.290 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -676.641680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.641680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441680 (E_RNA) where: Base-Base interactions energy: -354.820 where: short stacking energy: -149.994 Base-Backbone interact. energy: -1.608 local terms energy: -214.013199 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: -106.200 (S_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: 363 Temperature: 1.350000 Total energy: -640.501882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.501882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.901882 (E_RNA) where: Base-Base interactions energy: -352.252 where: short stacking energy: -147.746 Base-Backbone interact. energy: 1.071 local terms energy: -186.720195 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1023.133275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.133275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.133275 (E_RNA) where: Base-Base interactions energy: -606.074 where: short stacking energy: -288.301 Base-Backbone interact. energy: -0.235 local terms energy: -308.824750 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -88.993 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1001.859945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.859945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.659945 (E_RNA) where: Base-Base interactions energy: -605.516 where: short stacking energy: -291.139 Base-Backbone interact. energy: -0.329 local terms energy: -289.814312 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -83.672 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -969.196225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.196225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.196225 (E_RNA) where: Base-Base interactions energy: -585.496 where: short stacking energy: -268.054 Base-Backbone interact. energy: -0.680 local terms energy: -275.020659 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -81.196 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -880.290507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.290507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.090507 (E_RNA) where: Base-Base interactions energy: -513.754 where: short stacking energy: -227.399 Base-Backbone interact. energy: -0.641 local terms energy: -259.696113 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -61.991 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -799.299412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.299412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.299412 (E_RNA) where: Base-Base interactions energy: -478.082 where: short stacking energy: -198.372 Base-Backbone interact. energy: -2.262 local terms energy: -210.955447 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -47.670 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -732.932367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.932367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.732367 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -186.782 Base-Backbone interact. energy: 0.028 local terms energy: -215.197711 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -31.847 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: 364 Temperature: 1.200000 Total energy: -702.377379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.377379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.977379 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.455 local terms energy: -217.412004 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -677.062517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.062517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662517 (E_RNA) where: Base-Base interactions energy: -354.024 where: short stacking energy: -155.303 Base-Backbone interact. energy: 0.830 local terms energy: -219.468887 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: -104.400 (S_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: 364 Temperature: 1.300000 Total energy: -660.005619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.005619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605619 (E_RNA) where: Base-Base interactions energy: -358.556 where: short stacking energy: -148.695 Base-Backbone interact. energy: -1.184 local terms energy: -195.866037 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -20.971 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -667.751784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.751784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.551784 (E_RNA) where: Base-Base interactions energy: -362.239 where: short stacking energy: -160.507 Base-Backbone interact. energy: 2.318 local terms energy: -201.630359 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1018.058343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.058343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.058343 (E_RNA) where: Base-Base interactions energy: -601.830 where: short stacking energy: -294.313 Base-Backbone interact. energy: -0.479 local terms energy: -307.749445 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -65.917 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -92.656 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1005.568109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.568109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.568109 (E_RNA) where: Base-Base interactions energy: -592.782 where: short stacking energy: -285.008 Base-Backbone interact. energy: -1.056 local terms energy: -303.729581 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -83.717 Dist. restrs. and SS energy: -108.000 (S_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: 365 Temperature: 1.000000 Total energy: -980.622076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.622076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.422076 (E_RNA) where: Base-Base interactions energy: -589.516 where: short stacking energy: -278.420 Base-Backbone interact. energy: -0.752 local terms energy: -284.153347 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -84.917 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -949.322386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.322386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.122386 (E_RNA) where: Base-Base interactions energy: -563.338 where: short stacking energy: -273.299 Base-Backbone interact. energy: 0.417 local terms energy: -280.202005 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -35.785 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -875.560396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.560396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.560396 (E_RNA) where: Base-Base interactions energy: -519.454 where: short stacking energy: -199.763 Base-Backbone interact. energy: -3.058 local terms energy: -245.048058 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -47.358 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: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -743.058464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.058464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.458464 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -192.739 Base-Backbone interact. energy: -0.173 local terms energy: -241.354514 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -46.281 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -720.534509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.534509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.534509 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -166.814 Base-Backbone interact. energy: 3.294 local terms energy: -234.097040 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -41.343 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -694.786118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.786118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386118 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.432 local terms energy: -208.521232 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: -104.400 (S_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: 365 Temperature: 1.300000 Total energy: -679.862347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.862347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662347 (E_RNA) where: Base-Base interactions energy: -363.298 where: short stacking energy: -146.111 Base-Backbone interact. energy: -1.102 local terms energy: -209.262307 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -34.664 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -659.470922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.470922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870922 (E_RNA) where: Base-Base interactions energy: -362.377 where: short stacking energy: -162.471 Base-Backbone interact. energy: 0.346 local terms energy: -194.840081 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1012.735180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.735180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.735180 (E_RNA) where: Base-Base interactions energy: -609.177 where: short stacking energy: -283.804 Base-Backbone interact. energy: -0.398 local terms energy: -295.160098 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -84.299 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -995.517189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.517189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.317189 (E_RNA) where: Base-Base interactions energy: -585.241 where: short stacking energy: -268.214 Base-Backbone interact. energy: -1.019 local terms energy: -303.056295 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -83.449 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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -982.021170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.021170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.821170 (E_RNA) where: Base-Base interactions energy: -582.787 where: short stacking energy: -281.241 Base-Backbone interact. energy: -1.045 local terms energy: -291.988494 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -83.106 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -937.957273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.957273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.757273 (E_RNA) where: Base-Base interactions energy: -552.994 where: short stacking energy: -265.337 Base-Backbone interact. energy: -0.542 local terms energy: -278.221081 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -83.516 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -841.676361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.676361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.676361 (E_RNA) where: Base-Base interactions energy: -514.714 where: short stacking energy: -193.736 Base-Backbone interact. energy: -1.519 local terms energy: -217.443884 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -35.180 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -751.720076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.720076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.720076 (E_RNA) where: Base-Base interactions energy: -412.235 where: short stacking energy: -181.782 Base-Backbone interact. energy: -0.496 local terms energy: -230.989130 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -50.702 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -750.576077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.576077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.376077 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -197.083 Base-Backbone interact. energy: 1.115 local terms energy: -228.593242 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -49.011 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -706.384891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.384891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784891 (E_RNA) where: Base-Base interactions energy: -384.516 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.503 local terms energy: -218.765790 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: -102.600 (S_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: 366 Temperature: 1.300000 Total energy: -659.574454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.574454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974454 (E_RNA) where: Base-Base interactions energy: -361.981 where: short stacking energy: -154.666 Base-Backbone interact. energy: 4.136 local terms energy: -199.128913 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -634.016863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.016863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.016863 (E_RNA) where: Base-Base interactions energy: -321.294 where: short stacking energy: -135.456 Base-Backbone interact. energy: 2.159 local terms energy: -206.882509 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -31.496 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: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1019.753048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.753048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.753048 (E_RNA) where: Base-Base interactions energy: -595.698 where: short stacking energy: -289.674 Base-Backbone interact. energy: -1.748 local terms energy: -314.307495 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -66.651 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -82.662 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -998.163656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.163656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.963656 (E_RNA) where: Base-Base interactions energy: -602.150 where: short stacking energy: -292.180 Base-Backbone interact. energy: -0.706 local terms energy: -289.107582 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -83.790 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -984.921439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.921439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.921439 (E_RNA) where: Base-Base interactions energy: -601.958 where: short stacking energy: -267.405 Base-Backbone interact. energy: -0.483 local terms energy: -274.481022 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -76.098 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -943.625567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.625567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.625567 (E_RNA) where: Base-Base interactions energy: -561.898 where: short stacking energy: -256.844 Base-Backbone interact. energy: -0.933 local terms energy: -272.794399 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -81.675 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -847.968083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.968083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.568083 (E_RNA) where: Base-Base interactions energy: -515.652 where: short stacking energy: -210.101 Base-Backbone interact. energy: -0.990 local terms energy: -226.926123 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -42.899 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -787.296176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.296176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.296176 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -210.714 Base-Backbone interact. energy: -0.618 local terms energy: -243.463527 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -53.168 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -731.679406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.679406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.879406 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -190.729 Base-Backbone interact. energy: -0.735 local terms energy: -222.068939 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -44.084 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -685.122414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.122414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922414 (E_RNA) where: Base-Base interactions energy: -372.564 where: short stacking energy: -181.897 Base-Backbone interact. energy: -1.454 local terms energy: -204.904465 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -44.878 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -641.624859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.624859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424859 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -147.052 Base-Backbone interact. energy: 3.029 local terms energy: -188.940630 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -660.144441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.144441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944441 (E_RNA) where: Base-Base interactions energy: -354.812 where: short stacking energy: -152.777 Base-Backbone interact. energy: 0.625 local terms energy: -199.757988 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -31.822 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1032.513323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.513323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.513323 (E_RNA) where: Base-Base interactions energy: -619.238 where: short stacking energy: -292.887 Base-Backbone interact. energy: -0.801 local terms energy: -304.474888 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -67.337 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -86.577 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -997.628068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.628068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.628068 (E_RNA) where: Base-Base interactions energy: -592.625 where: short stacking energy: -263.863 Base-Backbone interact. energy: -1.115 local terms energy: -295.888051 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -81.058 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -962.921976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.921976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.721976 (E_RNA) where: Base-Base interactions energy: -579.081 where: short stacking energy: -247.179 Base-Backbone interact. energy: -1.178 local terms energy: -276.463109 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -955.010070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.010070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.010070 (E_RNA) where: Base-Base interactions energy: -566.047 where: short stacking energy: -260.674 Base-Backbone interact. energy: -0.853 local terms energy: -280.110483 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -80.605 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -802.160323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.160323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.160323 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -197.794 Base-Backbone interact. energy: -0.924 local terms energy: -254.898404 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -813.746064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.746064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.346064 (E_RNA) where: Base-Base interactions energy: -488.137 where: short stacking energy: -194.068 Base-Backbone interact. energy: -1.287 local terms energy: -219.922019 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: -104.400 (S_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: 368 Temperature: 1.200000 Total energy: -720.987380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.987380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787380 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -185.131 Base-Backbone interact. energy: -0.403 local terms energy: -211.502484 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -42.756 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -709.680415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.680415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280415 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -178.591 Base-Backbone interact. energy: -1.761 local terms energy: -223.199371 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -44.789 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -680.654779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.654779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654779 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.246 local terms energy: -199.616384 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -32.110 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -686.720398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.720398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520398 (E_RNA) where: Base-Base interactions energy: -381.580 where: short stacking energy: -175.264 Base-Backbone interact. energy: 0.610 local terms energy: -199.550346 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: -106.200 (S_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: -1037.573509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.573509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.573509 (E_RNA) where: Base-Base interactions energy: -622.760 where: short stacking energy: -292.349 Base-Backbone interact. energy: -1.829 local terms energy: -304.984417 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -86.536 Dist. restrs. and SS energy: -108.000 (S_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: 369 Temperature: 0.950000 Total energy: -993.078593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.078593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.078593 (E_RNA) where: Base-Base interactions energy: -600.541 where: short stacking energy: -278.241 Base-Backbone interact. energy: -2.840 local terms energy: -281.696770 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -78.966 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: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -965.236046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.236046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.036046 (E_RNA) where: Base-Base interactions energy: -564.658 where: short stacking energy: -253.546 Base-Backbone interact. energy: -1.065 local terms energy: -293.312829 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -85.694 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -932.118728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.118728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.118728 (E_RNA) where: Base-Base interactions energy: -545.575 where: short stacking energy: -266.565 Base-Backbone interact. energy: -1.182 local terms energy: -277.361244 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -77.678 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -798.972952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.972952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.772952 (E_RNA) where: Base-Base interactions energy: -454.283 where: short stacking energy: -224.979 Base-Backbone interact. energy: -1.602 local terms energy: -236.888730 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -817.135167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.135167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.535167 (E_RNA) where: Base-Base interactions energy: -472.138 where: short stacking energy: -204.753 Base-Backbone interact. energy: -0.917 local terms energy: -241.480767 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: -102.600 (S_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: 369 Temperature: 1.200000 Total energy: -696.664802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.664802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664802 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -165.115 Base-Backbone interact. energy: -1.327 local terms energy: -206.026191 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -30.736 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -707.185135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.185135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.185135 (E_RNA) where: Base-Base interactions energy: -385.496 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.453 local terms energy: -213.236395 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -685.360573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.360573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160573 (E_RNA) where: Base-Base interactions energy: -375.120 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.785 local terms energy: -203.255221 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -26.384 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -701.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.601493 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -181.559 Base-Backbone interact. energy: 4.815 local terms energy: -195.828726 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -38.152 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: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1022.216327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.216327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.016327 (E_RNA) where: Base-Base interactions energy: -625.898 where: short stacking energy: -293.471 Base-Backbone interact. energy: -1.461 local terms energy: -288.656530 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -88.160 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -987.742407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.742407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.742407 (E_RNA) where: Base-Base interactions energy: -595.551 where: short stacking energy: -273.636 Base-Backbone interact. energy: -0.176 local terms energy: -284.015385 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -82.041 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -969.353346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.353346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.353346 (E_RNA) where: Base-Base interactions energy: -587.350 where: short stacking energy: -274.989 Base-Backbone interact. energy: -0.627 local terms energy: -273.376212 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -77.944 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -926.082181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.082181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.882181 (E_RNA) where: Base-Base interactions energy: -534.694 where: short stacking energy: -248.150 Base-Backbone interact. energy: -0.929 local terms energy: -284.258990 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: -106.200 (S_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: 370 Temperature: 1.100000 Total energy: -801.602291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.602291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.402291 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -212.943 Base-Backbone interact. energy: 3.512 local terms energy: -265.291461 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -59.036 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -850.994860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.994860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.994860 (E_RNA) where: Base-Base interactions energy: -510.210 where: short stacking energy: -208.508 Base-Backbone interact. energy: -1.288 local terms energy: -231.497249 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.094 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -735.076403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.076403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.076403 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -175.690 Base-Backbone interact. energy: -2.083 local terms energy: -224.465849 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -46.937 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: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -708.604130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.604130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404130 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.579 local terms energy: -231.785421 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: -106.200 (S_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: 370 Temperature: 1.300000 Total energy: -641.498044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.498044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.898044 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.730 local terms energy: -189.724582 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -646.336526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.336526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.936526 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.843 local terms energy: -193.728484 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -32.710 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1024.916442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.916442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.516442 (E_RNA) where: Base-Base interactions energy: -618.560 where: short stacking energy: -292.409 Base-Backbone interact. energy: -0.464 local terms energy: -301.492982 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: -104.400 (S_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: 371 Temperature: 0.950000 Total energy: -976.833140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.833140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.833140 (E_RNA) where: Base-Base interactions energy: -582.149 where: short stacking energy: -259.134 Base-Backbone interact. energy: -0.186 local terms energy: -286.498091 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -82.199 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -969.604985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.604985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.604985 (E_RNA) where: Base-Base interactions energy: -566.061 where: short stacking energy: -274.019 Base-Backbone interact. energy: -1.247 local terms energy: -294.297713 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -68.977 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -78.035 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: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -924.702684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.702684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.502684 (E_RNA) where: Base-Base interactions energy: -545.457 where: short stacking energy: -239.180 Base-Backbone interact. energy: -0.326 local terms energy: -272.719118 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -70.087 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -778.621517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.621517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.421517 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -212.308 Base-Backbone interact. energy: -0.609 local terms energy: -245.694471 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -54.406 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: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -833.281448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.281448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.281448 (E_RNA) where: Base-Base interactions energy: -476.907 where: short stacking energy: -213.733 Base-Backbone interact. energy: -1.289 local terms energy: -247.085174 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -56.264 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -801.263401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.263401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.063401 (E_RNA) where: Base-Base interactions energy: -470.185 where: short stacking energy: -186.360 Base-Backbone interact. energy: -1.853 local terms energy: -223.025838 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -672.652464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.652464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052464 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -154.036 Base-Backbone interact. energy: -1.270 local terms energy: -196.304830 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: -102.600 (S_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: 371 Temperature: 1.300000 Total energy: -631.083003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.083003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683003 (E_RNA) where: Base-Base interactions energy: -350.524 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.423 local terms energy: -175.735841 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.025 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -686.238901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.238901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838901 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -159.084 Base-Backbone interact. energy: -2.117 local terms energy: -186.480742 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: -104.400 (S_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: 372 Temperature: 0.900000 Total energy: -1004.794211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.794211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.594211 (E_RNA) where: Base-Base interactions energy: -588.877 where: short stacking energy: -284.651 Base-Backbone interact. energy: -1.857 local terms energy: -307.860521 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -85.262 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: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -981.369515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.369515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.369515 (E_RNA) where: Base-Base interactions energy: -594.462 where: short stacking energy: -271.667 Base-Backbone interact. energy: -0.908 local terms energy: -277.999261 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -85.816 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -953.502515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.502515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.502515 (E_RNA) where: Base-Base interactions energy: -564.811 where: short stacking energy: -252.310 Base-Backbone interact. energy: -0.681 local terms energy: -280.010314 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -72.433 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -931.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.144559 (E_RNA) where: Base-Base interactions energy: -557.858 where: short stacking energy: -257.427 Base-Backbone interact. energy: 0.141 local terms energy: -267.427666 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: -106.200 (S_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: -826.222264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.222264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.222264 (E_RNA) where: Base-Base interactions energy: -468.508 where: short stacking energy: -209.859 Base-Backbone interact. energy: 2.426 local terms energy: -252.139871 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: -108.000 (S_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: 372 Temperature: 1.150000 Total energy: -733.153644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.153644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.553644 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -195.675 Base-Backbone interact. energy: -0.770 local terms energy: -223.332146 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -789.550730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.550730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.350730 (E_RNA) where: Base-Base interactions energy: -466.270 where: short stacking energy: -198.281 Base-Backbone interact. energy: 0.895 local terms energy: -217.975154 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: -106.200 (S_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: 372 Temperature: 1.250000 Total energy: -690.118871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.118871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.918871 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -174.494 Base-Backbone interact. energy: 0.006 local terms energy: -205.370988 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -45.869 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -675.590326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.590326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190326 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -166.172 Base-Backbone interact. energy: -1.602 local terms energy: -185.692882 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: -104.400 (S_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: 372 Temperature: 1.350000 Total energy: -624.094498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.094498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694498 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -136.218 Base-Backbone interact. energy: 0.505 local terms energy: -185.332356 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1015.223651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.223651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.023651 (E_RNA) where: Base-Base interactions energy: -609.397 where: short stacking energy: -279.760 Base-Backbone interact. energy: -1.367 local terms energy: -298.260183 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -61.201 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -82.836 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -988.771717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.771717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.771717 (E_RNA) where: Base-Base interactions energy: -587.489 where: short stacking energy: -284.711 Base-Backbone interact. energy: -0.487 local terms energy: -292.795086 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -87.543 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: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -954.202748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.202748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.002748 (E_RNA) where: Base-Base interactions energy: -569.685 where: short stacking energy: -261.720 Base-Backbone interact. energy: -1.209 local terms energy: -277.109712 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -78.958 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: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -949.179272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.179272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.179272 (E_RNA) where: Base-Base interactions energy: -566.995 where: short stacking energy: -264.395 Base-Backbone interact. energy: 0.090 local terms energy: -274.273679 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -77.946 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -817.598750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.598750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.598750 (E_RNA) where: Base-Base interactions energy: -462.275 where: short stacking energy: -219.007 Base-Backbone interact. energy: -0.207 local terms energy: -247.117199 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -65.729 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -792.385172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.385172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.385172 (E_RNA) where: Base-Base interactions energy: -470.129 where: short stacking energy: -182.099 Base-Backbone interact. energy: -1.215 local terms energy: -213.042089 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -37.655 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: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -738.427710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.427710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.627710 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -207.064 Base-Backbone interact. energy: -1.228 local terms energy: -220.450440 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -48.925 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -717.558577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.558577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.958577 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -193.847 Base-Backbone interact. energy: -0.583 local terms energy: -211.344403 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -658.462728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.462728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862728 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -156.228 Base-Backbone interact. energy: 1.478 local terms energy: -192.244760 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -32.873 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -618.182970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.182970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582970 (E_RNA) where: Base-Base interactions energy: -333.204 where: short stacking energy: -143.397 Base-Backbone interact. energy: 1.194 local terms energy: -183.572929 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: -102.600 (S_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: 374 Temperature: 0.900000 Total energy: -1012.117828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.117828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.117828 (E_RNA) where: Base-Base interactions energy: -601.306 where: short stacking energy: -282.339 Base-Backbone interact. energy: 0.713 local terms energy: -303.524601 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -83.641 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: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -983.077200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.077200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.077200 (E_RNA) where: Base-Base interactions energy: -580.390 where: short stacking energy: -265.883 Base-Backbone interact. energy: -0.510 local terms energy: -294.176914 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -81.276 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -962.864772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.864772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.864772 (E_RNA) where: Base-Base interactions energy: -574.110 where: short stacking energy: -260.157 Base-Backbone interact. energy: -1.000 local terms energy: -279.755204 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -82.418 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: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -939.683823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.683823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.683823 (E_RNA) where: Base-Base interactions energy: -548.802 where: short stacking energy: -239.953 Base-Backbone interact. energy: -0.785 local terms energy: -282.096941 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -77.490 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: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -849.052553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.052553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.852553 (E_RNA) where: Base-Base interactions energy: -493.534 where: short stacking energy: -225.551 Base-Backbone interact. energy: -1.682 local terms energy: -247.636516 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -65.055 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -797.313949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.313949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.313949 (E_RNA) where: Base-Base interactions energy: -477.858 where: short stacking energy: -192.154 Base-Backbone interact. energy: 1.400 local terms energy: -212.855773 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -41.678 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: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -733.406515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.406515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.006515 (E_RNA) where: Base-Base interactions energy: -401.269 where: short stacking energy: -197.538 Base-Backbone interact. energy: 2.225 local terms energy: -229.962928 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -53.777 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -703.132476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.132476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532476 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -200.059 Base-Backbone interact. energy: 0.007 local terms energy: -192.609657 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -678.624646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.624646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.824646 (E_RNA) where: Base-Base interactions energy: -357.628 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.119 local terms energy: -220.077414 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -46.574 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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -614.555617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.555617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155617 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -137.118 Base-Backbone interact. energy: -1.377 local terms energy: -177.341968 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -9.147 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1006.802256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.802256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.802256 (E_RNA) where: Base-Base interactions energy: -598.428 where: short stacking energy: -288.188 Base-Backbone interact. energy: 0.246 local terms energy: -300.620008 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -87.607 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -975.684095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.684095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.684095 (E_RNA) where: Base-Base interactions energy: -572.995 where: short stacking energy: -269.710 Base-Backbone interact. energy: 0.862 local terms energy: -295.550675 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -77.333 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -969.299664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.299664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.299664 (E_RNA) where: Base-Base interactions energy: -573.896 where: short stacking energy: -271.145 Base-Backbone interact. energy: -0.114 local terms energy: -287.289466 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -64.046 flat angles P-C4'-P energy: -31.217 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -923.629556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.629556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.629556 (E_RNA) where: Base-Base interactions energy: -560.591 where: short stacking energy: -262.344 Base-Backbone interact. energy: -0.530 local terms energy: -254.508038 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -74.890 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -863.613827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.613827 (E_RNA) where: Base-Base interactions energy: -489.192 where: short stacking energy: -231.717 Base-Backbone interact. energy: -0.832 local terms energy: -265.590032 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -65.028 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -817.208354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.208354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.208354 (E_RNA) where: Base-Base interactions energy: -484.275 where: short stacking energy: -179.205 Base-Backbone interact. energy: 1.578 local terms energy: -226.511733 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -43.531 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: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -744.821644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.821644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221644 (E_RNA) where: Base-Base interactions energy: -402.675 where: short stacking energy: -190.997 Base-Backbone interact. energy: -0.081 local terms energy: -239.466093 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -699.813294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.813294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413294 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -177.137 Base-Backbone interact. energy: 0.184 local terms energy: -222.357808 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -44.129 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -721.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.830668 (E_RNA) where: Base-Base interactions energy: -371.983 where: short stacking energy: -173.994 Base-Backbone interact. energy: -2.321 local terms energy: -240.525794 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -40.445 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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -638.255831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.255831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.855831 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -147.749 Base-Backbone interact. energy: -1.014 local terms energy: -174.493949 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: -104.400 (S_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: 376 Temperature: 0.900000 Total energy: -1006.140717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.140717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.940717 (E_RNA) where: Base-Base interactions energy: -600.408 where: short stacking energy: -278.123 Base-Backbone interact. energy: -0.482 local terms energy: -299.050378 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -64.849 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -79.030 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -988.680260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.680260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.680260 (E_RNA) where: Base-Base interactions energy: -587.621 where: short stacking energy: -275.564 Base-Backbone interact. energy: -3.280 local terms energy: -289.779411 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -79.401 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: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -970.774046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.774046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.574046 (E_RNA) where: Base-Base interactions energy: -580.090 where: short stacking energy: -277.079 Base-Backbone interact. energy: 3.462 local terms energy: -287.946677 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -81.549 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -925.047360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.047360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.847360 (E_RNA) where: Base-Base interactions energy: -545.177 where: short stacking energy: -233.417 Base-Backbone interact. energy: -0.960 local terms energy: -272.710698 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -865.134090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.134090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.134090 (E_RNA) where: Base-Base interactions energy: -527.611 where: short stacking energy: -223.335 Base-Backbone interact. energy: -0.918 local terms energy: -228.605218 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: -108.000 (S_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: 376 Temperature: 1.150000 Total energy: -855.467821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.467821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.467821 (E_RNA) where: Base-Base interactions energy: -498.705 where: short stacking energy: -248.075 Base-Backbone interact. energy: -0.113 local terms energy: -248.649771 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -76.146 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -720.925129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.925129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.925129 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.688 local terms energy: -210.092978 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -34.217 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -711.259596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.259596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259596 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -185.732 Base-Backbone interact. energy: -1.200 local terms energy: -207.972608 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -47.002 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -697.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257196 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -177.307 Base-Backbone interact. energy: -0.824 local terms energy: -206.059220 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: -104.400 (S_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: 376 Temperature: 1.350000 Total energy: -626.002363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.002363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.802363 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.414 local terms energy: -160.987085 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -25.178 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1019.648525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.648525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.448525 (E_RNA) where: Base-Base interactions energy: -614.307 where: short stacking energy: -286.541 Base-Backbone interact. energy: -1.622 local terms energy: -297.519409 where: bonds (distance) C4'-P energy: -62.392 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -88.675 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1003.148189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.148189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.148189 (E_RNA) where: Base-Base interactions energy: -589.748 where: short stacking energy: -283.588 Base-Backbone interact. energy: -1.970 local terms energy: -303.429495 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -89.713 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: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -974.625016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.625016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.625016 (E_RNA) where: Base-Base interactions energy: -585.475 where: short stacking energy: -267.640 Base-Backbone interact. energy: -2.345 local terms energy: -278.804890 where: bonds (distance) C4'-P energy: -60.430 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -916.554440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.554440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.554440 (E_RNA) where: Base-Base interactions energy: -522.425 where: short stacking energy: -231.487 Base-Backbone interact. energy: -0.058 local terms energy: -286.071676 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -68.227 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -852.425543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.425543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.425543 (E_RNA) where: Base-Base interactions energy: -486.296 where: short stacking energy: -215.524 Base-Backbone interact. energy: 0.022 local terms energy: -258.152034 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -55.438 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -841.568869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.568869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.168869 (E_RNA) where: Base-Base interactions energy: -483.785 where: short stacking energy: -226.550 Base-Backbone interact. energy: -1.193 local terms energy: -252.190188 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -726.955098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.955098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.555098 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -186.255 Base-Backbone interact. energy: -2.087 local terms energy: -206.105457 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -734.218578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.218578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.218578 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -178.250 Base-Backbone interact. energy: 0.955 local terms energy: -220.276606 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -47.868 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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -685.434237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.434237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434237 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -177.449 Base-Backbone interact. energy: 0.209 local terms energy: -197.249837 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -45.084 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -657.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.036286 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -148.268 Base-Backbone interact. energy: 0.840 local terms energy: -206.564369 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -33.339 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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1012.682095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.682095 (E_RNA) where: Base-Base interactions energy: -595.017 where: short stacking energy: -287.125 Base-Backbone interact. energy: -0.094 local terms energy: -309.571764 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -88.235 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1016.763571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.763571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.763571 (E_RNA) where: Base-Base interactions energy: -602.421 where: short stacking energy: -278.814 Base-Backbone interact. energy: -0.933 local terms energy: -305.410125 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -45.036 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: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -975.758915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.758915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.758915 (E_RNA) where: Base-Base interactions energy: -579.934 where: short stacking energy: -268.766 Base-Backbone interact. energy: -1.105 local terms energy: -286.719780 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -78.072 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -896.875685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.875685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.875685 (E_RNA) where: Base-Base interactions energy: -537.003 where: short stacking energy: -239.702 Base-Backbone interact. energy: -0.299 local terms energy: -251.573994 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -67.211 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -856.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.669187 (E_RNA) where: Base-Base interactions energy: -497.384 where: short stacking energy: -210.418 Base-Backbone interact. energy: -1.861 local terms energy: -251.423903 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -59.004 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -823.899210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.899210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.899210 (E_RNA) where: Base-Base interactions energy: -471.781 where: short stacking energy: -223.201 Base-Backbone interact. energy: -0.403 local terms energy: -243.715992 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -55.981 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -692.932707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.932707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932707 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -181.284 Base-Backbone interact. energy: -0.980 local terms energy: -196.475260 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.475 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: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -666.136349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.136349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136349 (E_RNA) where: Base-Base interactions energy: -355.629 where: short stacking energy: -150.047 Base-Backbone interact. energy: 0.711 local terms energy: -203.217878 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -25.631 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -665.911572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.911572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.511572 (E_RNA) where: Base-Base interactions energy: -349.799 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.906 local terms energy: -210.806565 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -25.949 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -673.483755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.483755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.883755 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -168.164 Base-Backbone interact. energy: 0.027 local terms energy: -198.965884 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -44.011 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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1039.747139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.747139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.747139 (E_RNA) where: Base-Base interactions energy: -602.351 where: short stacking energy: -285.754 Base-Backbone interact. energy: -1.009 local terms energy: -328.387146 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -89.306 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -996.564635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.564635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.364635 (E_RNA) where: Base-Base interactions energy: -596.371 where: short stacking energy: -279.684 Base-Backbone interact. energy: -1.254 local terms energy: -292.739430 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -85.431 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -971.951664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.951664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.751664 (E_RNA) where: Base-Base interactions energy: -571.735 where: short stacking energy: -268.949 Base-Backbone interact. energy: -1.210 local terms energy: -292.806530 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -82.433 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -882.113307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.113307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.113307 (E_RNA) where: Base-Base interactions energy: -521.701 where: short stacking energy: -223.411 Base-Backbone interact. energy: -0.971 local terms energy: -251.441854 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -48.204 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -854.938920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.938920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.938920 (E_RNA) where: Base-Base interactions energy: -501.358 where: short stacking energy: -219.653 Base-Backbone interact. energy: -1.233 local terms energy: -244.348593 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -67.180 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: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -760.348706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.348706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.148706 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -194.816 Base-Backbone interact. energy: -0.678 local terms energy: -224.260747 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -690.576221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.576221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776221 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -182.175 Base-Backbone interact. energy: 0.473 local terms energy: -212.673713 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -40.266 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: 379 Temperature: 1.250000 Total energy: -668.736190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.736190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536190 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -163.523 Base-Backbone interact. energy: 0.012 local terms energy: -180.231672 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: -106.200 (S_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: 379 Temperature: 1.300000 Total energy: -628.295332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.295332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095332 (E_RNA) where: Base-Base interactions energy: -326.028 where: short stacking energy: -142.327 Base-Backbone interact. energy: 0.672 local terms energy: -196.739624 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -657.754559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.754559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354559 (E_RNA) where: Base-Base interactions energy: -375.468 where: short stacking energy: -166.293 Base-Backbone interact. energy: 0.386 local terms energy: -178.272504 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -29.512 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1030.014807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.014807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.014807 (E_RNA) where: Base-Base interactions energy: -615.780 where: short stacking energy: -294.269 Base-Backbone interact. energy: -1.286 local terms energy: -304.948605 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -45.275 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -990.550021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.550021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.350021 (E_RNA) where: Base-Base interactions energy: -588.286 where: short stacking energy: -281.310 Base-Backbone interact. energy: -1.445 local terms energy: -294.619176 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -78.925 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -956.921415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.921415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.721415 (E_RNA) where: Base-Base interactions energy: -562.517 where: short stacking energy: -262.104 Base-Backbone interact. energy: -1.133 local terms energy: -287.071174 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -79.870 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -879.450698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.450698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.450698 (E_RNA) where: Base-Base interactions energy: -525.082 where: short stacking energy: -208.837 Base-Backbone interact. energy: 1.795 local terms energy: -248.162932 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -52.349 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: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -828.097528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.097528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.097528 (E_RNA) where: Base-Base interactions energy: -484.434 where: short stacking energy: -220.100 Base-Backbone interact. energy: -2.100 local terms energy: -233.563510 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -54.724 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -764.760918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.760918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.760918 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -212.443 Base-Backbone interact. energy: 1.769 local terms energy: -238.919782 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -736.502210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.502210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.302210 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -184.347 Base-Backbone interact. energy: 0.100 local terms energy: -218.131473 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -35.071 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: 380 Temperature: 1.250000 Total energy: -660.139060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.139060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739060 (E_RNA) where: Base-Base interactions energy: -357.760 where: short stacking energy: -150.919 Base-Backbone interact. energy: -1.606 local terms energy: -196.372966 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: -104.400 (S_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: 380 Temperature: 1.300000 Total energy: -685.847226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.847226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447226 (E_RNA) where: Base-Base interactions energy: -374.243 where: short stacking energy: -161.012 Base-Backbone interact. energy: 2.021 local terms energy: -209.225046 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: -104.400 (S_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: 380 Temperature: 1.350000 Total energy: -629.820776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.820776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.620776 (E_RNA) where: Base-Base interactions energy: -334.048 where: short stacking energy: -132.242 Base-Backbone interact. energy: -1.513 local terms energy: -188.059191 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -16.410 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1033.713209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.713209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.713209 (E_RNA) where: Base-Base interactions energy: -617.578 where: short stacking energy: -293.526 Base-Backbone interact. energy: -0.362 local terms energy: -307.772829 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -87.104 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -981.208682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.208682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.008682 (E_RNA) where: Base-Base interactions energy: -580.112 where: short stacking energy: -283.730 Base-Backbone interact. energy: -0.612 local terms energy: -294.285039 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -82.247 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -970.965824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.965824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.965824 (E_RNA) where: Base-Base interactions energy: -566.751 where: short stacking energy: -272.048 Base-Backbone interact. energy: -0.847 local terms energy: -295.368751 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -83.489 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -875.973971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.973971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.773971 (E_RNA) where: Base-Base interactions energy: -524.955 where: short stacking energy: -217.509 Base-Backbone interact. energy: -1.300 local terms energy: -243.518507 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -874.875445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.875445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.875445 (E_RNA) where: Base-Base interactions energy: -515.821 where: short stacking energy: -224.872 Base-Backbone interact. energy: -0.387 local terms energy: -250.667522 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -34.658 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -744.614011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.614011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.614011 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -195.437 Base-Backbone interact. energy: 0.924 local terms energy: -218.757669 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: -108.000 (S_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: 381 Temperature: 1.200000 Total energy: -734.386496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.386496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186496 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -198.303 Base-Backbone interact. energy: -0.537 local terms energy: -219.586814 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -46.456 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -693.225046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.225046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825046 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.892 local terms energy: -206.764012 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: -104.400 (S_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: 381 Temperature: 1.300000 Total energy: -697.902130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.902130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.302130 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -183.273 Base-Backbone interact. energy: -0.733 local terms energy: -216.477830 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -102.600 (S_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: 381 Temperature: 1.350000 Total energy: -650.728677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.728677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128677 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -159.646 Base-Backbone interact. energy: 0.172 local terms energy: -185.405790 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -42.743 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1016.889280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.889280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.689280 (E_RNA) where: Base-Base interactions energy: -604.085 where: short stacking energy: -283.621 Base-Backbone interact. energy: 0.790 local terms energy: -307.394669 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -88.269 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -984.429094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.429094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.029094 (E_RNA) where: Base-Base interactions energy: -583.245 where: short stacking energy: -272.710 Base-Backbone interact. energy: -1.099 local terms energy: -295.684704 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -82.893 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: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -984.474548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.474548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.274548 (E_RNA) where: Base-Base interactions energy: -580.953 where: short stacking energy: -283.960 Base-Backbone interact. energy: -0.941 local terms energy: -296.379801 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -86.531 Dist. restrs. and SS energy: -106.200 (S_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: 382 Temperature: 1.050000 Total energy: -872.915043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.915043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.515043 (E_RNA) where: Base-Base interactions energy: -527.543 where: short stacking energy: -206.319 Base-Backbone interact. energy: -2.032 local terms energy: -238.939858 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -879.958017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.958017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.958017 (E_RNA) where: Base-Base interactions energy: -506.654 where: short stacking energy: -238.826 Base-Backbone interact. energy: -0.763 local terms energy: -264.540964 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -71.364 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -757.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.690342 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -187.283 Base-Backbone interact. energy: -0.418 local terms energy: -251.936467 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: -106.200 (S_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: 382 Temperature: 1.200000 Total energy: -714.378170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.378170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378170 (E_RNA) where: Base-Base interactions energy: -373.766 where: short stacking energy: -170.438 Base-Backbone interact. energy: 1.559 local terms energy: -234.171221 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -731.124724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.124724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.524724 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -176.076 Base-Backbone interact. energy: 0.103 local terms energy: -202.435302 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: -102.600 (S_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: 382 Temperature: 1.300000 Total energy: -680.040145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.040145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040145 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -168.197 Base-Backbone interact. energy: -1.099 local terms energy: -200.262871 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -34.758 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -646.632294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.632294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832294 (E_RNA) where: Base-Base interactions energy: -348.497 where: short stacking energy: -146.730 Base-Backbone interact. energy: -1.191 local terms energy: -196.144423 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -39.897 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1027.988644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.988644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.988644 (E_RNA) where: Base-Base interactions energy: -620.836 where: short stacking energy: -297.648 Base-Backbone interact. energy: -0.752 local terms energy: -298.400100 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -86.951 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1000.115719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.115719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.715719 (E_RNA) where: Base-Base interactions energy: -599.512 where: short stacking energy: -294.096 Base-Backbone interact. energy: -0.601 local terms energy: -295.602563 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -86.337 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -982.500378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.500378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.100378 (E_RNA) where: Base-Base interactions energy: -592.083 where: short stacking energy: -281.667 Base-Backbone interact. energy: -0.648 local terms energy: -285.369663 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -87.326 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -898.527632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.527632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.327632 (E_RNA) where: Base-Base interactions energy: -534.196 where: short stacking energy: -217.888 Base-Backbone interact. energy: -3.497 local terms energy: -254.634881 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -55.670 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: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -867.763135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.763135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.563135 (E_RNA) where: Base-Base interactions energy: -488.983 where: short stacking energy: -225.478 Base-Backbone interact. energy: 1.646 local terms energy: -274.226623 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: -106.200 (S_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: 383 Temperature: 1.150000 Total energy: -780.790448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.790448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.790448 (E_RNA) where: Base-Base interactions energy: -436.287 where: short stacking energy: -195.374 Base-Backbone interact. energy: -0.343 local terms energy: -236.159949 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: -108.000 (S_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: 383 Temperature: 1.200000 Total energy: -693.495017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.495017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495017 (E_RNA) where: Base-Base interactions energy: -381.659 where: short stacking energy: -164.775 Base-Backbone interact. energy: -1.722 local terms energy: -202.113733 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -36.211 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: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -689.989586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.989586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989586 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.355 local terms energy: -193.418326 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -39.361 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -655.360351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.360351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.960351 (E_RNA) where: Base-Base interactions energy: -337.698 where: short stacking energy: -148.083 Base-Backbone interact. energy: 0.773 local terms energy: -223.035838 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -35.055 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -649.033789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.033789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.033789 (E_RNA) where: Base-Base interactions energy: -353.789 where: short stacking energy: -159.924 Base-Backbone interact. energy: -1.311 local terms energy: -185.933298 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -22.426 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1027.849725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.849725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.649725 (E_RNA) where: Base-Base interactions energy: -609.812 where: short stacking energy: -300.908 Base-Backbone interact. energy: -0.510 local terms energy: -311.328092 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -90.468 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: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1007.983604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.983604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.983604 (E_RNA) where: Base-Base interactions energy: -608.318 where: short stacking energy: -292.561 Base-Backbone interact. energy: -0.716 local terms energy: -290.949443 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -84.535 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -969.237493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.237493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.237493 (E_RNA) where: Base-Base interactions energy: -576.093 where: short stacking energy: -271.089 Base-Backbone interact. energy: -0.983 local terms energy: -284.161841 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -82.800 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -871.087278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.087278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.887278 (E_RNA) where: Base-Base interactions energy: -509.146 where: short stacking energy: -230.272 Base-Backbone interact. energy: -1.601 local terms energy: -254.140190 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -50.492 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: 384 Temperature: 1.100000 Total energy: -810.585386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.585386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.585386 (E_RNA) where: Base-Base interactions energy: -472.856 where: short stacking energy: -218.552 Base-Backbone interact. energy: -1.412 local terms energy: -228.317305 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -49.607 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -854.442793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.442793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.442793 (E_RNA) where: Base-Base interactions energy: -487.473 where: short stacking energy: -232.004 Base-Backbone interact. energy: 0.204 local terms energy: -259.174257 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -68.798 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -685.324817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.324817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924817 (E_RNA) where: Base-Base interactions energy: -374.418 where: short stacking energy: -175.452 Base-Backbone interact. energy: 0.043 local terms energy: -206.549267 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -678.736738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.736738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736738 (E_RNA) where: Base-Base interactions energy: -350.527 where: short stacking energy: -147.644 Base-Backbone interact. energy: -1.164 local terms energy: -219.045241 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -36.099 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -660.305252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.305252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905252 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -171.880 Base-Backbone interact. energy: -1.281 local terms energy: -179.195211 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -44.936 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -656.568845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.568845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368845 (E_RNA) where: Base-Base interactions energy: -339.545 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.188 local terms energy: -210.636191 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -34.211 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1025.227106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.227106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.027106 (E_RNA) where: Base-Base interactions energy: -613.003 where: short stacking energy: -299.982 Base-Backbone interact. energy: 0.180 local terms energy: -306.204302 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -86.359 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -984.978158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.978158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.978158 (E_RNA) where: Base-Base interactions energy: -576.093 where: short stacking energy: -274.998 Base-Backbone interact. energy: -0.832 local terms energy: -300.053185 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -86.313 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -950.518879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.518879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.118879 (E_RNA) where: Base-Base interactions energy: -562.048 where: short stacking energy: -257.848 Base-Backbone interact. energy: -0.019 local terms energy: -284.051848 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -81.478 Dist. restrs. and SS energy: -104.400 (S_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: 385 Temperature: 1.050000 Total energy: -882.914239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.914239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.914239 (E_RNA) where: Base-Base interactions energy: -527.003 where: short stacking energy: -225.890 Base-Backbone interact. energy: -3.258 local terms energy: -244.653774 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -64.103 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -840.674102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.674102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.674102 (E_RNA) where: Base-Base interactions energy: -482.166 where: short stacking energy: -221.882 Base-Backbone interact. energy: 2.417 local terms energy: -252.925473 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -48.038 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: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -807.733641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.733641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.533641 (E_RNA) where: Base-Base interactions energy: -466.258 where: short stacking energy: -215.448 Base-Backbone interact. energy: -0.961 local terms energy: -234.314794 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -54.646 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -691.289184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.289184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089184 (E_RNA) where: Base-Base interactions energy: -360.226 where: short stacking energy: -161.265 Base-Backbone interact. energy: -2.448 local terms energy: -222.415705 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -39.579 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -690.476030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.476030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276030 (E_RNA) where: Base-Base interactions energy: -369.080 where: short stacking energy: -145.532 Base-Backbone interact. energy: -1.548 local terms energy: -213.648725 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -27.046 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -652.515421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.515421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515421 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.612 local terms energy: -190.409805 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -25.808 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -650.973869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.973869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.973869 (E_RNA) where: Base-Base interactions energy: -342.006 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.878 local terms energy: -200.090173 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -30.772 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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1019.695757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.695757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.695757 (E_RNA) where: Base-Base interactions energy: -613.398 where: short stacking energy: -286.383 Base-Backbone interact. energy: -0.624 local terms energy: -297.674388 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -84.937 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -981.782638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.782638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.782638 (E_RNA) where: Base-Base interactions energy: -587.972 where: short stacking energy: -286.163 Base-Backbone interact. energy: -0.693 local terms energy: -285.118443 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -85.130 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -882.394567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.394567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.394567 (E_RNA) where: Base-Base interactions energy: -526.794 where: short stacking energy: -211.811 Base-Backbone interact. energy: -1.396 local terms energy: -246.204500 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -50.216 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: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -926.768633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.768633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.768633 (E_RNA) where: Base-Base interactions energy: -529.224 where: short stacking energy: -214.770 Base-Backbone interact. energy: -0.535 local terms energy: -289.009899 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -73.962 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -868.485301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.485301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.485301 (E_RNA) where: Base-Base interactions energy: -506.947 where: short stacking energy: -231.509 Base-Backbone interact. energy: -1.060 local terms energy: -252.478058 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -73.501 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -793.153381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.153381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.953381 (E_RNA) where: Base-Base interactions energy: -441.932 where: short stacking energy: -206.563 Base-Backbone interact. energy: 1.865 local terms energy: -246.886935 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -56.955 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -712.728577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.728577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.728577 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -185.009 Base-Backbone interact. energy: -1.554 local terms energy: -204.229574 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -41.897 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -705.542571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.542571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342571 (E_RNA) where: Base-Base interactions energy: -385.731 where: short stacking energy: -185.137 Base-Backbone interact. energy: -0.919 local terms energy: -212.692848 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: -106.200 (S_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: 386 Temperature: 1.300000 Total energy: -630.024581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.024581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.024581 (E_RNA) where: Base-Base interactions energy: -327.834 where: short stacking energy: -138.019 Base-Backbone interact. energy: 3.126 local terms energy: -197.316078 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -650.300696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.300696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500696 (E_RNA) where: Base-Base interactions energy: -351.081 where: short stacking energy: -174.958 Base-Backbone interact. energy: 5.263 local terms energy: -203.682588 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -34.697 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: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1034.402879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.402879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.402879 (E_RNA) where: Base-Base interactions energy: -624.199 where: short stacking energy: -301.801 Base-Backbone interact. energy: -1.182 local terms energy: -301.022102 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -85.565 Dist. restrs. and SS energy: -108.000 (S_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: 387 Temperature: 0.950000 Total energy: -909.942760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.942760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.942760 (E_RNA) where: Base-Base interactions energy: -525.298 where: short stacking energy: -235.705 Base-Backbone interact. energy: -1.902 local terms energy: -274.742547 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -65.647 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: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -968.479631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.479631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.279631 (E_RNA) where: Base-Base interactions energy: -573.132 where: short stacking energy: -279.128 Base-Backbone interact. energy: -1.513 local terms energy: -287.634238 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -930.070341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.070341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.870341 (E_RNA) where: Base-Base interactions energy: -555.616 where: short stacking energy: -245.722 Base-Backbone interact. energy: -1.234 local terms energy: -267.020502 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -73.733 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -856.955828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.955828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.955828 (E_RNA) where: Base-Base interactions energy: -509.289 where: short stacking energy: -218.293 Base-Backbone interact. energy: 0.166 local terms energy: -239.832290 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -57.667 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -816.211781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.211781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.211781 (E_RNA) where: Base-Base interactions energy: -470.841 where: short stacking energy: -225.942 Base-Backbone interact. energy: -0.449 local terms energy: -236.922391 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -67.838 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -734.634089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.634089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.234089 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -192.505 Base-Backbone interact. energy: -0.463 local terms energy: -224.331600 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: -104.400 (S_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: 387 Temperature: 1.250000 Total energy: -734.590792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.590792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.590792 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -188.411 Base-Backbone interact. energy: -0.735 local terms energy: -228.445109 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -46.421 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -638.897133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.897133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.697133 (E_RNA) where: Base-Base interactions energy: -352.233 where: short stacking energy: -144.204 Base-Backbone interact. energy: 1.311 local terms energy: -181.774681 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -15.520 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -677.531169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.531169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531169 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -181.984 Base-Backbone interact. energy: -1.003 local terms energy: -205.377493 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -45.399 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: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1022.169845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.169845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.169845 (E_RNA) where: Base-Base interactions energy: -607.768 where: short stacking energy: -293.548 Base-Backbone interact. energy: -0.855 local terms energy: -305.547285 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -87.856 Dist. restrs. and SS energy: -108.000 (S_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: 388 Temperature: 0.950000 Total energy: -902.278538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.278538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.078538 (E_RNA) where: Base-Base interactions energy: -531.928 where: short stacking energy: -219.024 Base-Backbone interact. energy: -0.516 local terms energy: -263.634406 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -63.145 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -944.873254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.873254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.873254 (E_RNA) where: Base-Base interactions energy: -549.013 where: short stacking energy: -270.115 Base-Backbone interact. energy: -0.221 local terms energy: -287.639131 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -77.549 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -947.318866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.318866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.318866 (E_RNA) where: Base-Base interactions energy: -547.560 where: short stacking energy: -254.679 Base-Backbone interact. energy: 0.190 local terms energy: -291.948917 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -79.860 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -832.747748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.747748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.347748 (E_RNA) where: Base-Base interactions energy: -500.480 where: short stacking energy: -243.888 Base-Backbone interact. energy: -0.920 local terms energy: -226.947367 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: -104.400 (S_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: 388 Temperature: 1.150000 Total energy: -811.940360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.940360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.740360 (E_RNA) where: Base-Base interactions energy: -454.023 where: short stacking energy: -234.642 Base-Backbone interact. energy: -0.695 local terms energy: -251.021770 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: -106.200 (S_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: 388 Temperature: 1.200000 Total energy: -718.781979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.781979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.981979 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -190.076 Base-Backbone interact. energy: -0.255 local terms energy: -211.359699 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -44.283 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: 388 Temperature: 1.250000 Total energy: -730.593715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.593715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.193715 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -180.818 Base-Backbone interact. energy: 0.331 local terms energy: -232.688721 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -45.739 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -681.617000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.617000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617000 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -164.998 Base-Backbone interact. energy: 2.738 local terms energy: -203.494384 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -39.587 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -615.114308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.114308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314308 (E_RNA) where: Base-Base interactions energy: -359.456 where: short stacking energy: -143.280 Base-Backbone interact. energy: -1.618 local terms energy: -153.240385 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -9.266 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: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1015.657851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.657851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.457851 (E_RNA) where: Base-Base interactions energy: -620.842 where: short stacking energy: -291.843 Base-Backbone interact. energy: -1.738 local terms energy: -286.878199 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -84.610 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: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -983.296660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.296660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.696660 (E_RNA) where: Base-Base interactions energy: -588.076 where: short stacking energy: -283.036 Base-Backbone interact. energy: -0.930 local terms energy: -291.691115 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: -102.600 (S_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: 389 Temperature: 1.000000 Total energy: -894.874244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.874244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.874244 (E_RNA) where: Base-Base interactions energy: -529.006 where: short stacking energy: -234.760 Base-Backbone interact. energy: -1.793 local terms energy: -256.074916 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -940.727603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.727603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.527603 (E_RNA) where: Base-Base interactions energy: -580.478 where: short stacking energy: -252.389 Base-Backbone interact. energy: -0.704 local terms energy: -253.345676 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -71.990 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -851.029520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.029520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.029520 (E_RNA) where: Base-Base interactions energy: -505.025 where: short stacking energy: -241.902 Base-Backbone interact. energy: -1.284 local terms energy: -236.720461 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -71.961 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -815.113053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.113053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.913053 (E_RNA) where: Base-Base interactions energy: -448.381 where: short stacking energy: -232.609 Base-Backbone interact. energy: -0.218 local terms energy: -260.313754 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -66.736 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -727.748200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.748200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.548200 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -203.152 Base-Backbone interact. energy: 0.990 local terms energy: -215.989873 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -718.777801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.777801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777801 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -181.743 Base-Backbone interact. energy: -0.364 local terms energy: -210.587129 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -41.359 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -702.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930493 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -170.042 Base-Backbone interact. energy: 2.640 local terms energy: -220.434696 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -39.598 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -618.063927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.063927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463927 (E_RNA) where: Base-Base interactions energy: -319.962 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.565 local terms energy: -194.936818 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -974.097536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.097536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.097536 (E_RNA) where: Base-Base interactions energy: -559.141 where: short stacking energy: -269.965 Base-Backbone interact. energy: -1.144 local terms energy: -305.812428 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -50.965 tors. eta vs tors. theta energy: -79.969 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1011.032408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.032408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.032408 (E_RNA) where: Base-Base interactions energy: -600.411 where: short stacking energy: -286.338 Base-Backbone interact. energy: -2.318 local terms energy: -300.303198 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -87.618 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -931.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.960119 (E_RNA) where: Base-Base interactions energy: -552.294 where: short stacking energy: -244.489 Base-Backbone interact. energy: 0.875 local terms energy: -272.541351 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -71.597 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -859.675822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.675822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.275822 (E_RNA) where: Base-Base interactions energy: -507.876 where: short stacking energy: -204.745 Base-Backbone interact. energy: -0.888 local terms energy: -246.511491 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -860.106135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.106135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.106135 (E_RNA) where: Base-Base interactions energy: -498.509 where: short stacking energy: -221.201 Base-Backbone interact. energy: -4.432 local terms energy: -249.165000 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -65.052 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -766.413017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.413017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.213017 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -197.804 Base-Backbone interact. energy: 0.042 local terms energy: -222.861491 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -46.029 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -749.344602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.344602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.944602 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -196.010 Base-Backbone interact. energy: -0.277 local terms energy: -234.317005 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -53.481 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -689.155084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.155084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155084 (E_RNA) where: Base-Base interactions energy: -379.549 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.549 local terms energy: -201.057367 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -33.486 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -699.045630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.045630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.645630 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -184.274 Base-Backbone interact. energy: 5.860 local terms energy: -211.734874 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: -104.400 (S_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: 390 Temperature: 1.350000 Total energy: -603.431383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.431383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.031383 (E_RNA) where: Base-Base interactions energy: -330.603 where: short stacking energy: -135.414 Base-Backbone interact. energy: 0.947 local terms energy: -169.375143 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -16.782 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -989.788507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.788507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.788507 (E_RNA) where: Base-Base interactions energy: -577.342 where: short stacking energy: -278.927 Base-Backbone interact. energy: -0.187 local terms energy: -304.259199 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -85.537 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: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1008.220022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.220022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.220022 (E_RNA) where: Base-Base interactions energy: -591.694 where: short stacking energy: -288.505 Base-Backbone interact. energy: -0.089 local terms energy: -308.437288 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -89.577 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: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -932.476814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.476814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.076814 (E_RNA) where: Base-Base interactions energy: -547.280 where: short stacking energy: -241.197 Base-Backbone interact. energy: -1.895 local terms energy: -278.902444 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -70.722 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -872.728214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.728214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.728214 (E_RNA) where: Base-Base interactions energy: -498.896 where: short stacking energy: -238.429 Base-Backbone interact. energy: -0.976 local terms energy: -264.856865 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -60.280 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -836.275794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.275794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.875794 (E_RNA) where: Base-Base interactions energy: -498.883 where: short stacking energy: -205.539 Base-Backbone interact. energy: -0.212 local terms energy: -232.781243 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: -104.400 (S_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: 391 Temperature: 1.150000 Total energy: -821.186452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.186452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.386452 (E_RNA) where: Base-Base interactions energy: -477.988 where: short stacking energy: -231.918 Base-Backbone interact. energy: -1.048 local terms energy: -241.350314 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -56.354 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -705.702143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.702143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.902143 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -176.406 Base-Backbone interact. energy: -1.297 local terms energy: -223.830053 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -38.892 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -713.963889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.963889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.963889 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -175.573 Base-Backbone interact. energy: 2.654 local terms energy: -221.906099 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -37.815 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -739.227182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.227182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.227182 (E_RNA) where: Base-Base interactions energy: -429.763 where: short stacking energy: -191.956 Base-Backbone interact. energy: -1.274 local terms energy: -209.190078 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.161 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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -604.353214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.153214 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -126.982 Base-Backbone interact. energy: 0.401 local terms energy: -178.541332 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -11.137 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: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1018.094442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.094442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.894442 (E_RNA) where: Base-Base interactions energy: -597.002 where: short stacking energy: -276.481 Base-Backbone interact. energy: -0.556 local terms energy: -314.337118 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -49.363 tors. eta vs tors. theta energy: -92.057 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -988.848427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.848427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.848427 (E_RNA) where: Base-Base interactions energy: -586.383 where: short stacking energy: -277.133 Base-Backbone interact. energy: -1.345 local terms energy: -293.119750 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -84.183 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -968.417389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.417389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.417389 (E_RNA) where: Base-Base interactions energy: -585.703 where: short stacking energy: -280.322 Base-Backbone interact. energy: -1.025 local terms energy: -273.688911 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -79.840 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -879.378502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.378502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.178502 (E_RNA) where: Base-Base interactions energy: -506.656 where: short stacking energy: -228.740 Base-Backbone interact. energy: -0.918 local terms energy: -265.604011 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -69.622 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -823.975141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.975141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.175141 (E_RNA) where: Base-Base interactions energy: -472.512 where: short stacking energy: -217.995 Base-Backbone interact. energy: 2.878 local terms energy: -253.541065 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -58.209 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -819.944522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.944522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.544522 (E_RNA) where: Base-Base interactions energy: -474.779 where: short stacking energy: -195.871 Base-Backbone interact. energy: -0.775 local terms energy: -239.990557 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: -104.400 (S_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: 392 Temperature: 1.200000 Total energy: -719.006732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.006732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.406732 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -170.561 Base-Backbone interact. energy: -1.140 local terms energy: -235.977880 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -668.136445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.136445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136445 (E_RNA) where: Base-Base interactions energy: -365.174 where: short stacking energy: -165.146 Base-Backbone interact. energy: 1.073 local terms energy: -196.035309 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -25.893 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -635.858082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.858082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.258082 (E_RNA) where: Base-Base interactions energy: -341.143 where: short stacking energy: -144.799 Base-Backbone interact. energy: 0.546 local terms energy: -192.661171 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: -102.600 (S_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: -673.607445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.607445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207445 (E_RNA) where: Base-Base interactions energy: -368.102 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.798 local terms energy: -200.306628 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1014.760388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.760388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.760388 (E_RNA) where: Base-Base interactions energy: -606.122 where: short stacking energy: -288.179 Base-Backbone interact. energy: -0.250 local terms energy: -300.388488 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -86.170 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: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -979.814471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.814471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.614471 (E_RNA) where: Base-Base interactions energy: -594.189 where: short stacking energy: -277.504 Base-Backbone interact. energy: 0.271 local terms energy: -279.696890 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -83.491 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -975.415665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.415665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.415665 (E_RNA) where: Base-Base interactions energy: -590.995 where: short stacking energy: -270.573 Base-Backbone interact. energy: -3.022 local terms energy: -273.398584 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -71.108 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -878.913332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.913332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.513332 (E_RNA) where: Base-Base interactions energy: -513.711 where: short stacking energy: -229.394 Base-Backbone interact. energy: -1.970 local terms energy: -258.832311 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -810.334725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.334725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.334725 (E_RNA) where: Base-Base interactions energy: -463.970 where: short stacking energy: -202.495 Base-Backbone interact. energy: 0.588 local terms energy: -238.953207 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -821.875584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.875584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.875584 (E_RNA) where: Base-Base interactions energy: -507.680 where: short stacking energy: -210.204 Base-Backbone interact. energy: -0.948 local terms energy: -205.247779 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -44.470 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -735.464402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.464402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.464402 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.608 local terms energy: -229.703619 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -52.083 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -673.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506069 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.822 local terms energy: -192.609240 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: -104.400 (S_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: 393 Temperature: 1.300000 Total energy: -614.082765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.082765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.082765 (E_RNA) where: Base-Base interactions energy: -332.011 where: short stacking energy: -148.758 Base-Backbone interact. energy: -1.159 local terms energy: -172.912488 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -25.759 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -668.145467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.145467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945467 (E_RNA) where: Base-Base interactions energy: -375.567 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.680 local terms energy: -185.697567 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -26.207 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1019.221967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.221967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.821967 (E_RNA) where: Base-Base interactions energy: -604.789 where: short stacking energy: -295.149 Base-Backbone interact. energy: -0.338 local terms energy: -309.694213 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -87.768 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -997.236094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.236094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.236094 (E_RNA) where: Base-Base interactions energy: -590.088 where: short stacking energy: -269.459 Base-Backbone interact. energy: -0.324 local terms energy: -298.824730 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -84.294 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: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -969.539758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.539758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.539758 (E_RNA) where: Base-Base interactions energy: -595.941 where: short stacking energy: -269.308 Base-Backbone interact. energy: 0.109 local terms energy: -265.707348 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -78.708 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -868.403930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.403930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.403930 (E_RNA) where: Base-Base interactions energy: -505.624 where: short stacking energy: -215.545 Base-Backbone interact. energy: 1.949 local terms energy: -256.728378 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -56.760 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -861.997560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.997560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.797560 (E_RNA) where: Base-Base interactions energy: -512.391 where: short stacking energy: -224.086 Base-Backbone interact. energy: -1.231 local terms energy: -242.176013 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -39.042 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -777.503278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.503278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.303278 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -203.652 Base-Backbone interact. energy: -0.170 local terms energy: -230.196819 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -50.764 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -747.532201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.532201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.132201 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -202.836 Base-Backbone interact. energy: -0.726 local terms energy: -224.846200 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -47.154 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -683.638335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.638335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438335 (E_RNA) where: Base-Base interactions energy: -359.972 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.824 local terms energy: -216.642687 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -33.857 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -650.681740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.681740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481740 (E_RNA) where: Base-Base interactions energy: -351.648 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.753 local terms energy: -192.081548 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -29.558 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -592.774294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.774294 (E_RNA) where: Base-Base interactions energy: -328.048 where: short stacking energy: -126.642 Base-Backbone interact. energy: 0.523 local terms energy: -166.249163 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -24.554 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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1002.508897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.508897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.308897 (E_RNA) where: Base-Base interactions energy: -598.825 where: short stacking energy: -276.659 Base-Backbone interact. energy: -1.201 local terms energy: -296.282500 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -80.903 Dist. restrs. and SS energy: -106.200 (S_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: 395 Temperature: 0.950000 Total energy: -1002.285656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.285656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.285656 (E_RNA) where: Base-Base interactions energy: -595.476 where: short stacking energy: -276.468 Base-Backbone interact. energy: -1.118 local terms energy: -297.691866 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -84.195 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -977.327135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.127135 (E_RNA) where: Base-Base interactions energy: -589.939 where: short stacking energy: -283.943 Base-Backbone interact. energy: -0.571 local terms energy: -280.616562 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -80.787 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -862.802545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.802545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.402545 (E_RNA) where: Base-Base interactions energy: -517.763 where: short stacking energy: -224.428 Base-Backbone interact. energy: 0.687 local terms energy: -241.327204 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -51.793 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -864.617336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.617336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.617336 (E_RNA) where: Base-Base interactions energy: -491.342 where: short stacking energy: -214.097 Base-Backbone interact. energy: 1.528 local terms energy: -266.802658 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -58.746 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -748.143232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.143232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.143232 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -189.434 Base-Backbone interact. energy: -0.518 local terms energy: -232.616136 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -50.699 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: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -728.511713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.511713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.111713 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -184.528 Base-Backbone interact. energy: 1.794 local terms energy: -204.310881 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -661.134939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.134939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934939 (E_RNA) where: Base-Base interactions energy: -346.318 where: short stacking energy: -153.912 Base-Backbone interact. energy: -1.258 local terms energy: -207.358549 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -32.448 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -658.527774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.527774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527774 (E_RNA) where: Base-Base interactions energy: -367.161 where: short stacking energy: -144.308 Base-Backbone interact. energy: 1.325 local terms energy: -184.691787 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -29.561 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -645.997560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.997560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.397560 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.717 local terms energy: -185.906551 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -27.927 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1015.612731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.612731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.412731 (E_RNA) where: Base-Base interactions energy: -607.187 where: short stacking energy: -281.341 Base-Backbone interact. energy: -0.580 local terms energy: -301.645910 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1009.201114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.201114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.801114 (E_RNA) where: Base-Base interactions energy: -597.503 where: short stacking energy: -282.155 Base-Backbone interact. energy: -0.253 local terms energy: -307.044914 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -86.058 Dist. restrs. and SS energy: -104.400 (S_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: 396 Temperature: 1.000000 Total energy: -971.730290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.730290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.330290 (E_RNA) where: Base-Base interactions energy: -571.679 where: short stacking energy: -267.538 Base-Backbone interact. energy: 0.796 local terms energy: -296.447240 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -85.805 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -867.796842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.796842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.596842 (E_RNA) where: Base-Base interactions energy: -505.439 where: short stacking energy: -223.715 Base-Backbone interact. energy: -2.543 local terms energy: -253.615103 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -65.538 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -837.225020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.225020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.025020 (E_RNA) where: Base-Base interactions energy: -470.891 where: short stacking energy: -230.250 Base-Backbone interact. energy: -0.553 local terms energy: -259.581556 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -65.480 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -787.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.064087 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -225.233 Base-Backbone interact. energy: 1.190 local terms energy: -241.291667 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -62.671 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -713.496100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.496100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096100 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -183.024 Base-Backbone interact. energy: 0.403 local terms energy: -219.513960 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -683.715991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.715991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315991 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.638 local terms energy: -201.216556 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -32.914 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: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -691.699060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.699060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499060 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -178.456 Base-Backbone interact. energy: -0.810 local terms energy: -190.983844 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: -106.200 (S_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: 396 Temperature: 1.350000 Total energy: -641.666206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.666206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466206 (E_RNA) where: Base-Base interactions energy: -363.461 where: short stacking energy: -156.417 Base-Backbone interact. energy: -1.280 local terms energy: -170.725152 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -30.071 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1020.495758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.495758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.295758 (E_RNA) where: Base-Base interactions energy: -617.072 where: short stacking energy: -301.850 Base-Backbone interact. energy: 1.305 local terms energy: -298.529201 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -83.021 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: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -984.540150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.540150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.540150 (E_RNA) where: Base-Base interactions energy: -580.298 where: short stacking energy: -280.474 Base-Backbone interact. energy: -1.398 local terms energy: -294.844136 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -81.000 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -965.577298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.577298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.577298 (E_RNA) where: Base-Base interactions energy: -583.713 where: short stacking energy: -269.204 Base-Backbone interact. energy: -0.628 local terms energy: -273.236165 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -78.867 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -915.000153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.000153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.000153 (E_RNA) where: Base-Base interactions energy: -533.898 where: short stacking energy: -227.155 Base-Backbone interact. energy: -1.536 local terms energy: -271.565979 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -68.787 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: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -846.283067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.283067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.283067 (E_RNA) where: Base-Base interactions energy: -500.843 where: short stacking energy: -203.821 Base-Backbone interact. energy: 0.896 local terms energy: -238.336071 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -48.713 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -776.410822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.410822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.210822 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -219.482 Base-Backbone interact. energy: -0.836 local terms energy: -225.828706 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -704.350503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.350503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.150503 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -166.647 Base-Backbone interact. energy: -1.311 local terms energy: -222.242508 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -38.646 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -666.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848864 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -154.557 Base-Backbone interact. energy: 0.166 local terms energy: -183.415706 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -27.044 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -656.943469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.943469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.943469 (E_RNA) where: Base-Base interactions energy: -352.229 where: short stacking energy: -153.749 Base-Backbone interact. energy: 0.021 local terms energy: -196.735264 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -37.624 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -619.875249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.875249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.475249 (E_RNA) where: Base-Base interactions energy: -337.311 where: short stacking energy: -148.943 Base-Backbone interact. energy: -2.054 local terms energy: -176.109980 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1013.142556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.142556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.142556 (E_RNA) where: Base-Base interactions energy: -612.997 where: short stacking energy: -287.090 Base-Backbone interact. energy: -2.460 local terms energy: -289.686246 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -84.809 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -981.954863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.954863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.954863 (E_RNA) where: Base-Base interactions energy: -588.319 where: short stacking energy: -296.679 Base-Backbone interact. energy: -0.444 local terms energy: -285.191729 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -83.487 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -978.509948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.509948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.509948 (E_RNA) where: Base-Base interactions energy: -589.934 where: short stacking energy: -265.508 Base-Backbone interact. energy: -0.749 local terms energy: -279.826962 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -80.541 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -939.243470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.243470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.043470 (E_RNA) where: Base-Base interactions energy: -555.905 where: short stacking energy: -267.920 Base-Backbone interact. energy: 0.518 local terms energy: -277.656030 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -82.478 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: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -823.939022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.939022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.939022 (E_RNA) where: Base-Base interactions energy: -472.925 where: short stacking energy: -197.775 Base-Backbone interact. energy: -0.149 local terms energy: -242.864534 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -50.459 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -776.950060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.950060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.350060 (E_RNA) where: Base-Base interactions energy: -444.789 where: short stacking energy: -205.958 Base-Backbone interact. energy: -0.638 local terms energy: -228.923280 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -724.670794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.670794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.070794 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -180.369 Base-Backbone interact. energy: -0.311 local terms energy: -238.707382 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -44.759 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -651.082063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.082063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282063 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.884 local terms energy: -179.209432 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -29.668 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: 398 Temperature: 1.300000 Total energy: -673.643251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.643251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643251 (E_RNA) where: Base-Base interactions energy: -351.877 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.968 local terms energy: -212.797505 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -31.267 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -606.965925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.965925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565925 (E_RNA) where: Base-Base interactions energy: -329.288 where: short stacking energy: -125.971 Base-Backbone interact. energy: 3.870 local terms energy: -177.148035 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -996.632679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.632679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.032679 (E_RNA) where: Base-Base interactions energy: -603.162 where: short stacking energy: -290.055 Base-Backbone interact. energy: -0.083 local terms energy: -290.788529 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -79.722 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -990.281762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.281762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.281762 (E_RNA) where: Base-Base interactions energy: -578.539 where: short stacking energy: -286.260 Base-Backbone interact. energy: -1.610 local terms energy: -302.132727 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -88.909 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -967.767397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.767397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.767397 (E_RNA) where: Base-Base interactions energy: -580.001 where: short stacking energy: -260.177 Base-Backbone interact. energy: -2.070 local terms energy: -277.696819 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: -108.000 (S_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: 399 Temperature: 1.050000 Total energy: -926.478910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.478910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.278910 (E_RNA) where: Base-Base interactions energy: -548.034 where: short stacking energy: -248.548 Base-Backbone interact. energy: -0.437 local terms energy: -271.807234 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -81.634 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -824.218885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.218885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.218885 (E_RNA) where: Base-Base interactions energy: -485.896 where: short stacking energy: -201.537 Base-Backbone interact. energy: -0.399 local terms energy: -229.923502 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -52.887 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -747.440022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.440022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.040022 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -200.736 Base-Backbone interact. energy: -0.681 local terms energy: -234.019878 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -51.858 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -743.750101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.750101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.550101 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -188.697 Base-Backbone interact. energy: -1.010 local terms energy: -236.249231 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -47.461 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -705.530337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.530337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530337 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -166.470 Base-Backbone interact. energy: -1.431 local terms energy: -216.582100 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -41.067 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -643.932018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.932018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732018 (E_RNA) where: Base-Base interactions energy: -340.868 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.362 local terms energy: -196.501365 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -39.279 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -608.019443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.019443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.819443 (E_RNA) where: Base-Base interactions energy: -321.881 where: short stacking energy: -130.618 Base-Backbone interact. energy: 0.792 local terms energy: -180.730504 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -17.725 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1021.655380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.655380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.655380 (E_RNA) where: Base-Base interactions energy: -598.758 where: short stacking energy: -291.819 Base-Backbone interact. energy: -2.001 local terms energy: -312.896499 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -92.467 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -980.641894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.641894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.641894 (E_RNA) where: Base-Base interactions energy: -584.815 where: short stacking energy: -284.851 Base-Backbone interact. energy: -0.382 local terms energy: -287.444506 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -78.960 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -927.025119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.025119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.025119 (E_RNA) where: Base-Base interactions energy: -544.504 where: short stacking energy: -255.377 Base-Backbone interact. energy: -2.603 local terms energy: -271.917242 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -71.158 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -961.954586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.954586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.954586 (E_RNA) where: Base-Base interactions energy: -578.676 where: short stacking energy: -270.882 Base-Backbone interact. energy: -1.072 local terms energy: -274.206280 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -78.174 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -857.085415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.085415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.085415 (E_RNA) where: Base-Base interactions energy: -509.490 where: short stacking energy: -205.727 Base-Backbone interact. energy: -1.301 local terms energy: -238.294797 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -54.410 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -804.735365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.735365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.335365 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -210.985 Base-Backbone interact. energy: 0.644 local terms energy: -260.125588 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -60.650 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -712.959035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.959035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559035 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.827 local terms energy: -216.255859 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -36.589 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -677.811258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.811258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811258 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -166.191 Base-Backbone interact. energy: 0.551 local terms energy: -206.053668 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -40.606 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -666.739876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.739876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539876 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.250 local terms energy: -177.747218 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -615.141768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.141768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.141768 (E_RNA) where: Base-Base interactions energy: -339.935 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.723 local terms energy: -166.483711 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -35.001 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: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1012.305798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.305798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.305798 (E_RNA) where: Base-Base interactions energy: -604.127 where: short stacking energy: -290.583 Base-Backbone interact. energy: 1.004 local terms energy: -301.182588 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -86.319 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -990.793555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.793555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.793555 (E_RNA) where: Base-Base interactions energy: -585.882 where: short stacking energy: -295.168 Base-Backbone interact. energy: -0.055 local terms energy: -296.856649 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -88.437 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: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -931.220569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.220569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.220569 (E_RNA) where: Base-Base interactions energy: -565.931 where: short stacking energy: -261.875 Base-Backbone interact. energy: 0.794 local terms energy: -258.083924 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -73.820 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: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -942.796125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.796125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.796125 (E_RNA) where: Base-Base interactions energy: -560.536 where: short stacking energy: -258.589 Base-Backbone interact. energy: 0.619 local terms energy: -274.879815 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -82.536 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -886.880148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.880148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.880148 (E_RNA) where: Base-Base interactions energy: -526.365 where: short stacking energy: -221.413 Base-Backbone interact. energy: 0.594 local terms energy: -253.108553 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -59.395 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -792.938068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.938068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.738068 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -218.105 Base-Backbone interact. energy: -0.250 local terms energy: -237.237666 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -55.141 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -703.692459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.692459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492459 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.591 local terms energy: -204.764018 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -34.985 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -677.499783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.499783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699783 (E_RNA) where: Base-Base interactions energy: -362.507 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.470 local terms energy: -213.722867 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.851 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: 401 Temperature: 1.300000 Total energy: -656.575142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.575142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575142 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -168.218 Base-Backbone interact. energy: -1.574 local terms energy: -173.607528 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -27.841 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -594.857429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.657429 (E_RNA) where: Base-Base interactions energy: -312.655 where: short stacking energy: -126.815 Base-Backbone interact. energy: 1.018 local terms energy: -177.020654 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -23.870 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1016.246151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.246151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.246151 (E_RNA) where: Base-Base interactions energy: -600.609 where: short stacking energy: -289.620 Base-Backbone interact. energy: -0.506 local terms energy: -307.130873 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -64.186 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -86.759 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -990.279888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.279888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.079888 (E_RNA) where: Base-Base interactions energy: -590.437 where: short stacking energy: -271.549 Base-Backbone interact. energy: -0.497 local terms energy: -293.146103 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -43.049 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: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -965.961810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.961810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.961810 (E_RNA) where: Base-Base interactions energy: -570.259 where: short stacking energy: -267.668 Base-Backbone interact. energy: -0.821 local terms energy: -286.882401 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -79.726 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -937.986852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.986852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.986852 (E_RNA) where: Base-Base interactions energy: -548.916 where: short stacking energy: -258.891 Base-Backbone interact. energy: -0.688 local terms energy: -280.382079 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -76.430 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -813.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.456894 (E_RNA) where: Base-Base interactions energy: -445.300 where: short stacking energy: -197.560 Base-Backbone interact. energy: -0.742 local terms energy: -259.414695 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -56.533 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -825.668236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.668236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.468236 (E_RNA) where: Base-Base interactions energy: -476.898 where: short stacking energy: -204.287 Base-Backbone interact. energy: -1.507 local terms energy: -241.063865 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -692.197087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.197087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797087 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.492 local terms energy: -208.167709 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -38.836 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -714.085065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.085065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885065 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -180.596 Base-Backbone interact. energy: 0.812 local terms energy: -216.518781 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -40.285 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -638.702076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.702076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.502076 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -148.723 Base-Backbone interact. energy: 3.834 local terms energy: -202.414471 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -38.936 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -614.201160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.601160 (E_RNA) where: Base-Base interactions energy: -327.554 where: short stacking energy: -114.187 Base-Backbone interact. energy: -1.012 local terms energy: -183.035364 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1027.876240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.876240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.876240 (E_RNA) where: Base-Base interactions energy: -604.100 where: short stacking energy: -295.823 Base-Backbone interact. energy: 0.089 local terms energy: -315.864961 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -92.743 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -983.364180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.364180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.364180 (E_RNA) where: Base-Base interactions energy: -588.496 where: short stacking energy: -272.924 Base-Backbone interact. energy: -1.466 local terms energy: -285.401804 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -86.550 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -989.350523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.350523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.150523 (E_RNA) where: Base-Base interactions energy: -572.576 where: short stacking energy: -263.472 Base-Backbone interact. energy: -2.456 local terms energy: -308.119095 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -88.764 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: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -932.633882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.633882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.633882 (E_RNA) where: Base-Base interactions energy: -545.931 where: short stacking energy: -256.938 Base-Backbone interact. energy: 1.148 local terms energy: -279.851219 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -28.962 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: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -846.434784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.434784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.234784 (E_RNA) where: Base-Base interactions energy: -486.327 where: short stacking energy: -217.515 Base-Backbone interact. energy: 0.136 local terms energy: -254.043610 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -61.092 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -834.638053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.638053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.638053 (E_RNA) where: Base-Base interactions energy: -515.906 where: short stacking energy: -222.554 Base-Backbone interact. energy: -0.002 local terms energy: -210.730034 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -47.866 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -675.749671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.749671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349671 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -164.047 Base-Backbone interact. energy: 0.356 local terms energy: -203.596491 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -702.119345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.119345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919345 (E_RNA) where: Base-Base interactions energy: -386.288 where: short stacking energy: -181.302 Base-Backbone interact. energy: -2.010 local terms energy: -207.620946 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -29.115 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -646.926971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.926971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.726971 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -152.184 Base-Backbone interact. energy: 1.383 local terms energy: -183.213608 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -29.121 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -633.072650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.072650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.072650 (E_RNA) where: Base-Base interactions energy: -356.368 where: short stacking energy: -153.629 Base-Backbone interact. energy: -1.040 local terms energy: -167.664181 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: -108.000 (S_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: 404 Temperature: 0.900000 Total energy: -1003.126852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.126852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.126852 (E_RNA) where: Base-Base interactions energy: -602.300 where: short stacking energy: -283.019 Base-Backbone interact. energy: -1.908 local terms energy: -290.919013 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -83.032 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1001.563481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.563481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.563481 (E_RNA) where: Base-Base interactions energy: -599.718 where: short stacking energy: -291.326 Base-Backbone interact. energy: 0.875 local terms energy: -294.720394 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -85.109 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: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -967.007581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.007581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.607581 (E_RNA) where: Base-Base interactions energy: -576.407 where: short stacking energy: -275.033 Base-Backbone interact. energy: -0.532 local terms energy: -285.668700 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -81.938 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -937.881739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.881739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.681739 (E_RNA) where: Base-Base interactions energy: -557.780 where: short stacking energy: -253.103 Base-Backbone interact. energy: -0.615 local terms energy: -273.286713 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -78.158 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -825.015559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.015559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.615559 (E_RNA) where: Base-Base interactions energy: -486.335 where: short stacking energy: -225.662 Base-Backbone interact. energy: -2.098 local terms energy: -232.183114 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -61.886 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -821.808571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.808571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.608571 (E_RNA) where: Base-Base interactions energy: -482.220 where: short stacking energy: -206.060 Base-Backbone interact. energy: -0.951 local terms energy: -232.438222 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -48.144 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: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -686.090936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.090936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.090936 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -160.735 Base-Backbone interact. energy: 0.076 local terms energy: -203.514403 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -34.411 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -647.390154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.390154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.990154 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.003 local terms energy: -193.103185 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -653.391561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.391561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.391561 (E_RNA) where: Base-Base interactions energy: -347.980 where: short stacking energy: -147.605 Base-Backbone interact. energy: -1.772 local terms energy: -195.639732 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -25.159 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -620.807645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.807645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.807645 (E_RNA) where: Base-Base interactions energy: -332.149 where: short stacking energy: -142.531 Base-Backbone interact. energy: 1.614 local terms energy: -182.273024 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -12.877 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -997.361387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.361387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.361387 (E_RNA) where: Base-Base interactions energy: -591.814 where: short stacking energy: -289.750 Base-Backbone interact. energy: -1.508 local terms energy: -296.038920 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -84.873 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -995.288698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.288698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.288698 (E_RNA) where: Base-Base interactions energy: -581.316 where: short stacking energy: -285.091 Base-Backbone interact. energy: 0.278 local terms energy: -306.251106 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -92.725 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: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -983.529576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.529576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.529576 (E_RNA) where: Base-Base interactions energy: -575.146 where: short stacking energy: -278.359 Base-Backbone interact. energy: -0.735 local terms energy: -299.649176 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -87.942 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -947.606623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.606623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.206623 (E_RNA) where: Base-Base interactions energy: -575.332 where: short stacking energy: -257.071 Base-Backbone interact. energy: 1.159 local terms energy: -269.033706 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -80.996 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -817.259919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.259919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.459919 (E_RNA) where: Base-Base interactions energy: -455.158 where: short stacking energy: -226.849 Base-Backbone interact. energy: -1.899 local terms energy: -259.403000 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -62.114 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -805.405996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.405996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.205996 (E_RNA) where: Base-Base interactions energy: -476.079 where: short stacking energy: -214.027 Base-Backbone interact. energy: 0.983 local terms energy: -224.109538 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.931 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: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -723.896976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.896976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.896976 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -184.917 Base-Backbone interact. energy: 0.535 local terms energy: -222.143777 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: -108.000 (S_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: 405 Temperature: 1.250000 Total energy: -721.552873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.552873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.152873 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -170.020 Base-Backbone interact. energy: -1.037 local terms energy: -199.107287 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -39.173 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -641.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.693358 (E_RNA) where: Base-Base interactions energy: -348.573 where: short stacking energy: -146.125 Base-Backbone interact. energy: 1.044 local terms energy: -188.164696 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -18.649 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -640.458816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.458816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.258816 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.775 local terms energy: -172.555826 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -991.844844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.844844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.844844 (E_RNA) where: Base-Base interactions energy: -590.419 where: short stacking energy: -281.023 Base-Backbone interact. energy: 0.459 local terms energy: -293.884440 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -86.675 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -991.079047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.079047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.079047 (E_RNA) where: Base-Base interactions energy: -607.948 where: short stacking energy: -271.261 Base-Backbone interact. energy: -2.007 local terms energy: -273.123216 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -961.723338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.723338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.123338 (E_RNA) where: Base-Base interactions energy: -556.299 where: short stacking energy: -253.931 Base-Backbone interact. energy: -0.856 local terms energy: -301.969036 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -82.772 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -964.464229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.464229 (E_RNA) where: Base-Base interactions energy: -567.362 where: short stacking energy: -273.559 Base-Backbone interact. energy: -0.161 local terms energy: -288.941953 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -82.826 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -818.173120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.173120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.973120 (E_RNA) where: Base-Base interactions energy: -476.010 where: short stacking energy: -225.979 Base-Backbone interact. energy: -1.172 local terms energy: -234.790835 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -56.757 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -777.174376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.174376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.974376 (E_RNA) where: Base-Base interactions energy: -467.405 where: short stacking energy: -186.644 Base-Backbone interact. energy: 1.194 local terms energy: -204.764026 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -34.954 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -710.523313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.523313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523313 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -178.914 Base-Backbone interact. energy: -1.209 local terms energy: -196.281467 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -43.838 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -723.211271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.211271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.211271 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.498 local terms energy: -219.382147 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -41.220 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -654.295935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.295935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.295935 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -155.954 Base-Backbone interact. energy: 1.741 local terms energy: -182.775104 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -34.261 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -604.056314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.056314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056314 (E_RNA) where: Base-Base interactions energy: -329.653 where: short stacking energy: -137.138 Base-Backbone interact. energy: -1.741 local terms energy: -164.662785 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -17.332 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1004.020694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.020694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.020694 (E_RNA) where: Base-Base interactions energy: -590.238 where: short stacking energy: -283.479 Base-Backbone interact. energy: -0.704 local terms energy: -305.078261 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -90.770 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1006.049052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.049052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.049052 (E_RNA) where: Base-Base interactions energy: -616.746 where: short stacking energy: -288.441 Base-Backbone interact. energy: -0.833 local terms energy: -280.469929 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -87.541 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -962.614885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.614885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.614885 (E_RNA) where: Base-Base interactions energy: -577.186 where: short stacking energy: -262.300 Base-Backbone interact. energy: -0.992 local terms energy: -276.436794 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -77.649 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -954.444162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.444162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.244162 (E_RNA) where: Base-Base interactions energy: -555.700 where: short stacking energy: -264.833 Base-Backbone interact. energy: -0.970 local terms energy: -291.574596 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -40.337 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -886.878891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.878891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.678891 (E_RNA) where: Base-Base interactions energy: -531.776 where: short stacking energy: -244.199 Base-Backbone interact. energy: 2.445 local terms energy: -251.347882 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -792.284167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.284167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.884167 (E_RNA) where: Base-Base interactions energy: -478.163 where: short stacking energy: -199.964 Base-Backbone interact. energy: -1.325 local terms energy: -208.396170 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: -104.400 (S_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: 407 Temperature: 1.200000 Total energy: -685.803929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603929 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -162.674 Base-Backbone interact. energy: -1.297 local terms energy: -215.854694 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -31.580 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -682.948231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.948231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748231 (E_RNA) where: Base-Base interactions energy: -367.984 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.650 local terms energy: -208.113649 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -41.667 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -691.467083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.467083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067083 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.989 local terms energy: -208.980257 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: -104.400 (S_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: 407 Temperature: 1.350000 Total energy: -620.221125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.221125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021125 (E_RNA) where: Base-Base interactions energy: -340.192 where: short stacking energy: -134.940 Base-Backbone interact. energy: 2.020 local terms energy: -175.848789 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -19.048 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1005.093647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.093647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.093647 (E_RNA) where: Base-Base interactions energy: -600.505 where: short stacking energy: -286.888 Base-Backbone interact. energy: -0.536 local terms energy: -296.053242 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -83.512 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -995.656318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.656318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.656318 (E_RNA) where: Base-Base interactions energy: -604.551 where: short stacking energy: -286.476 Base-Backbone interact. energy: -1.249 local terms energy: -281.855794 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -83.575 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -978.327113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.327113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.127113 (E_RNA) where: Base-Base interactions energy: -592.635 where: short stacking energy: -273.194 Base-Backbone interact. energy: -0.333 local terms energy: -279.159497 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -82.890 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -936.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.988098 (E_RNA) where: Base-Base interactions energy: -550.473 where: short stacking energy: -265.769 Base-Backbone interact. energy: -0.481 local terms energy: -278.033545 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -76.476 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -873.509224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.509224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.509224 (E_RNA) where: Base-Base interactions energy: -525.746 where: short stacking energy: -230.924 Base-Backbone interact. energy: 0.817 local terms energy: -240.580090 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -59.051 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: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -797.191204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.191204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.791204 (E_RNA) where: Base-Base interactions energy: -479.683 where: short stacking energy: -202.098 Base-Backbone interact. energy: 0.455 local terms energy: -213.563037 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: -104.400 (S_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: 408 Temperature: 1.200000 Total energy: -703.153552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.153552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153552 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.860 local terms energy: -204.550740 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -30.916 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -707.028694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.028694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.028694 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -182.875 Base-Backbone interact. energy: 2.175 local terms energy: -225.717929 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -676.196709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.196709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796709 (E_RNA) where: Base-Base interactions energy: -360.166 where: short stacking energy: -171.183 Base-Backbone interact. energy: 0.203 local terms energy: -211.834210 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -104.400 (S_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: 408 Temperature: 1.350000 Total energy: -620.091697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.091697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.891697 (E_RNA) where: Base-Base interactions energy: -317.602 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.268 local terms energy: -196.021783 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -17.476 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1006.367524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.367524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.167524 (E_RNA) where: Base-Base interactions energy: -600.681 where: short stacking energy: -294.159 Base-Backbone interact. energy: -0.215 local terms energy: -299.271209 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -92.575 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -993.294709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.294709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.094709 (E_RNA) where: Base-Base interactions energy: -596.959 where: short stacking energy: -275.886 Base-Backbone interact. energy: -2.049 local terms energy: -288.086896 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -80.829 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: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -975.905217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.905217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.905217 (E_RNA) where: Base-Base interactions energy: -576.714 where: short stacking energy: -266.885 Base-Backbone interact. energy: -0.218 local terms energy: -290.973266 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -82.376 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -938.007500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.007500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.807500 (E_RNA) where: Base-Base interactions energy: -544.341 where: short stacking energy: -242.142 Base-Backbone interact. energy: 0.091 local terms energy: -287.557337 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -81.953 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -867.247247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.247247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.047247 (E_RNA) where: Base-Base interactions energy: -504.294 where: short stacking energy: -236.308 Base-Backbone interact. energy: -2.104 local terms energy: -254.649181 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -70.890 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -790.474368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.474368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.474368 (E_RNA) where: Base-Base interactions energy: -465.562 where: short stacking energy: -197.999 Base-Backbone interact. energy: 3.297 local terms energy: -220.209221 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -42.846 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: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -710.857880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.857880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657880 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -173.024 Base-Backbone interact. energy: -1.957 local terms energy: -216.380084 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -687.653435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.653435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.453435 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -161.544 Base-Backbone interact. energy: 0.684 local terms energy: -206.778262 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -30.859 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -655.742738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.742738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142738 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.581 local terms energy: -177.701757 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: -102.600 (S_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: 409 Temperature: 1.350000 Total energy: -651.106473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.106473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.906473 (E_RNA) where: Base-Base interactions energy: -358.685 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.556 local terms energy: -185.664876 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -32.459 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: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1007.535142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.535142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.535142 (E_RNA) where: Base-Base interactions energy: -596.460 where: short stacking energy: -292.932 Base-Backbone interact. energy: -0.202 local terms energy: -302.873660 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -80.940 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: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -965.691962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.691962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.291962 (E_RNA) where: Base-Base interactions energy: -585.211 where: short stacking energy: -262.069 Base-Backbone interact. energy: -2.111 local terms energy: -273.969866 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -32.825 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: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -983.222452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.222452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.022452 (E_RNA) where: Base-Base interactions energy: -590.112 where: short stacking energy: -270.478 Base-Backbone interact. energy: -0.724 local terms energy: -286.186864 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -82.955 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -939.156124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.156124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.156124 (E_RNA) where: Base-Base interactions energy: -536.200 where: short stacking energy: -239.231 Base-Backbone interact. energy: 1.677 local terms energy: -296.633344 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -79.092 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: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -827.675321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.675321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.475321 (E_RNA) where: Base-Base interactions energy: -484.942 where: short stacking energy: -209.964 Base-Backbone interact. energy: -1.827 local terms energy: -234.706684 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -44.101 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -831.475696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.475696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.475696 (E_RNA) where: Base-Base interactions energy: -481.813 where: short stacking energy: -220.977 Base-Backbone interact. energy: -0.834 local terms energy: -240.828413 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -55.219 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -742.576379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.576379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.376379 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -173.537 Base-Backbone interact. energy: -1.584 local terms energy: -239.980292 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -106.200 (S_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: 410 Temperature: 1.250000 Total energy: -669.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.741259 (E_RNA) where: Base-Base interactions energy: -371.065 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.145 local terms energy: -192.530891 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: -106.200 (S_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: 410 Temperature: 1.300000 Total energy: -658.644169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.644169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.444169 (E_RNA) where: Base-Base interactions energy: -362.073 where: short stacking energy: -147.519 Base-Backbone interact. energy: 0.725 local terms energy: -191.096600 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -26.459 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -627.818656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.818656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.618656 (E_RNA) where: Base-Base interactions energy: -344.014 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.439 local terms energy: -177.165676 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -21.680 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1004.859568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.859568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.859568 (E_RNA) where: Base-Base interactions energy: -596.802 where: short stacking energy: -289.280 Base-Backbone interact. energy: -0.615 local terms energy: -299.442290 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -82.080 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1001.379615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.379615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.379615 (E_RNA) where: Base-Base interactions energy: -593.402 where: short stacking energy: -277.421 Base-Backbone interact. energy: -0.572 local terms energy: -299.405883 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -83.326 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -969.243087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.243087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.843087 (E_RNA) where: Base-Base interactions energy: -568.759 where: short stacking energy: -277.043 Base-Backbone interact. energy: -1.405 local terms energy: -294.678399 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -84.565 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -938.098240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.098240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.098240 (E_RNA) where: Base-Base interactions energy: -560.197 where: short stacking energy: -252.374 Base-Backbone interact. energy: -0.117 local terms energy: -269.783958 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -73.963 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -884.741805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.741805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.141805 (E_RNA) where: Base-Base interactions energy: -539.231 where: short stacking energy: -220.618 Base-Backbone interact. energy: -1.210 local terms energy: -241.700687 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -842.999182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.999182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.599182 (E_RNA) where: Base-Base interactions energy: -496.970 where: short stacking energy: -214.204 Base-Backbone interact. energy: -0.613 local terms energy: -241.016284 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -55.781 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -736.478250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.478250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.478250 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -180.435 Base-Backbone interact. energy: -1.585 local terms energy: -229.458637 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -700.027977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.027977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827977 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -181.328 Base-Backbone interact. energy: -1.448 local terms energy: -215.073611 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -37.584 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -664.312719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.312719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.912719 (E_RNA) where: Base-Base interactions energy: -343.547 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.706 local terms energy: -215.660143 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: -104.400 (S_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: 411 Temperature: 1.350000 Total energy: -607.770458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.370458 (E_RNA) where: Base-Base interactions energy: -330.672 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.958 local terms energy: -171.740166 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -27.964 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1006.092854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.092854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.692854 (E_RNA) where: Base-Base interactions energy: -598.869 where: short stacking energy: -292.402 Base-Backbone interact. energy: -0.741 local terms energy: -302.083162 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -87.784 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -978.957363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.957363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.757363 (E_RNA) where: Base-Base interactions energy: -591.831 where: short stacking energy: -275.643 Base-Backbone interact. energy: -1.095 local terms energy: -279.831574 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -61.757 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -82.081 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -971.593959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.593959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.393959 (E_RNA) where: Base-Base interactions energy: -584.037 where: short stacking energy: -269.735 Base-Backbone interact. energy: -1.928 local terms energy: -279.428874 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -83.462 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -908.072362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.072362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.872362 (E_RNA) where: Base-Base interactions energy: -543.823 where: short stacking energy: -254.461 Base-Backbone interact. energy: -0.578 local terms energy: -257.471768 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -75.346 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -872.129283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.129283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.129283 (E_RNA) where: Base-Base interactions energy: -519.345 where: short stacking energy: -207.999 Base-Backbone interact. energy: 1.144 local terms energy: -245.927906 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -58.255 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -793.146440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.146440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.146440 (E_RNA) where: Base-Base interactions energy: -455.007 where: short stacking energy: -208.563 Base-Backbone interact. energy: -1.629 local terms energy: -228.509963 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -740.226657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.226657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.226657 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -185.050 Base-Backbone interact. energy: 2.815 local terms energy: -227.320644 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -45.752 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -686.978182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.978182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778182 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -148.585 Base-Backbone interact. energy: -1.449 local terms energy: -221.581981 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -32.586 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: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -650.913381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.913381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.913381 (E_RNA) where: Base-Base interactions energy: -347.366 where: short stacking energy: -140.173 Base-Backbone interact. energy: 0.368 local terms energy: -195.915577 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -21.518 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -642.601303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.601303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.401303 (E_RNA) where: Base-Base interactions energy: -334.907 where: short stacking energy: -140.976 Base-Backbone interact. energy: -1.207 local terms energy: -200.286623 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -30.923 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1004.265274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.265274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.265274 (E_RNA) where: Base-Base interactions energy: -597.781 where: short stacking energy: -281.041 Base-Backbone interact. energy: 0.577 local terms energy: -299.061473 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -81.594 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1006.691820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.691820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.691820 (E_RNA) where: Base-Base interactions energy: -601.255 where: short stacking energy: -283.276 Base-Backbone interact. energy: -0.532 local terms energy: -296.904795 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -65.326 flat angles P-C4'-P energy: -38.063 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -963.105691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.105691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.105691 (E_RNA) where: Base-Base interactions energy: -576.934 where: short stacking energy: -262.598 Base-Backbone interact. energy: -0.691 local terms energy: -277.480036 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -81.577 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -908.951486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.951486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.551486 (E_RNA) where: Base-Base interactions energy: -551.273 where: short stacking energy: -255.543 Base-Backbone interact. energy: 3.032 local terms energy: -256.309877 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -842.112820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.112820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.912820 (E_RNA) where: Base-Base interactions energy: -501.351 where: short stacking energy: -197.133 Base-Backbone interact. energy: 2.250 local terms energy: -236.811712 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -780.983392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.983392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.983392 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -197.886 Base-Backbone interact. energy: -0.697 local terms energy: -229.613851 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -741.807624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.807624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.607624 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -191.564 Base-Backbone interact. energy: 2.195 local terms energy: -209.381985 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -33.464 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: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -690.214015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.214015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614015 (E_RNA) where: Base-Base interactions energy: -375.743 where: short stacking energy: -166.920 Base-Backbone interact. energy: -1.982 local terms energy: -209.888862 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: -102.600 (S_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: 413 Temperature: 1.300000 Total energy: -684.688795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.688795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688795 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -163.323 Base-Backbone interact. energy: 1.692 local terms energy: -201.735330 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -30.239 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -641.750758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.750758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550758 (E_RNA) where: Base-Base interactions energy: -348.438 where: short stacking energy: -152.055 Base-Backbone interact. energy: 1.463 local terms energy: -188.575517 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -34.252 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: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1004.412290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.412290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.212290 (E_RNA) where: Base-Base interactions energy: -602.186 where: short stacking energy: -292.918 Base-Backbone interact. energy: -0.411 local terms energy: -295.615059 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -83.911 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1002.348460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.348460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.948460 (E_RNA) where: Base-Base interactions energy: -622.837 where: short stacking energy: -293.076 Base-Backbone interact. energy: -0.543 local terms energy: -274.568978 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -85.105 Dist. restrs. and SS energy: -104.400 (S_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: 414 Temperature: 1.000000 Total energy: -966.453997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.453997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.253997 (E_RNA) where: Base-Base interactions energy: -583.480 where: short stacking energy: -267.066 Base-Backbone interact. energy: -1.759 local terms energy: -275.014320 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -76.866 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -908.375578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.375578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.375578 (E_RNA) where: Base-Base interactions energy: -537.728 where: short stacking energy: -236.432 Base-Backbone interact. energy: 0.274 local terms energy: -262.921145 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -69.462 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -782.405492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.405492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.405492 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -193.028 Base-Backbone interact. energy: -2.428 local terms energy: -230.014531 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -48.534 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -791.266101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.266101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.066101 (E_RNA) where: Base-Base interactions energy: -471.642 where: short stacking energy: -188.945 Base-Backbone interact. energy: 0.688 local terms energy: -214.112351 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -42.691 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -778.568050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.568050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.368050 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -195.996 Base-Backbone interact. energy: -0.700 local terms energy: -249.606692 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -729.552420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.552420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.352420 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -184.766 Base-Backbone interact. energy: 0.904 local terms energy: -221.342586 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -44.930 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -678.218822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.218822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218822 (E_RNA) where: Base-Base interactions energy: -384.285 where: short stacking energy: -178.866 Base-Backbone interact. energy: 0.933 local terms energy: -186.866765 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -35.188 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -630.420825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.420825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.620825 (E_RNA) where: Base-Base interactions energy: -342.628 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.725 local terms energy: -186.267882 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -30.594 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1006.373730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.373730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.373730 (E_RNA) where: Base-Base interactions energy: -582.853 where: short stacking energy: -284.455 Base-Backbone interact. energy: -0.376 local terms energy: -315.145009 where: bonds (distance) C4'-P energy: -59.048 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -93.028 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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -990.176856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.176856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.176856 (E_RNA) where: Base-Base interactions energy: -590.677 where: short stacking energy: -260.737 Base-Backbone interact. energy: -0.493 local terms energy: -291.006960 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -62.695 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -82.431 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -961.199515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.199515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.999515 (E_RNA) where: Base-Base interactions energy: -572.842 where: short stacking energy: -263.782 Base-Backbone interact. energy: -1.336 local terms energy: -280.821789 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -84.645 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: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -903.597305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.597305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.597305 (E_RNA) where: Base-Base interactions energy: -531.845 where: short stacking energy: -242.795 Base-Backbone interact. energy: -1.066 local terms energy: -262.686945 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -61.463 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -65.017 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: 415 Temperature: 1.100000 Total energy: -805.328110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.328110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.328110 (E_RNA) where: Base-Base interactions energy: -452.752 where: short stacking energy: -213.436 Base-Backbone interact. energy: -1.501 local terms energy: -243.074874 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -54.295 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -824.926668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.926668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.926668 (E_RNA) where: Base-Base interactions energy: -484.296 where: short stacking energy: -204.943 Base-Backbone interact. energy: 0.312 local terms energy: -232.942929 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -51.477 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -748.635306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.635306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.235306 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -195.152 Base-Backbone interact. energy: -0.848 local terms energy: -208.511779 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -715.329341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.329341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.129341 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -188.276 Base-Backbone interact. energy: -2.035 local terms energy: -211.802203 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -47.684 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: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -678.760812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.760812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.360812 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -181.918 Base-Backbone interact. energy: 2.480 local terms energy: -206.132731 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: -104.400 (S_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: 415 Temperature: 1.350000 Total energy: -669.117356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.117356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717356 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.713 local terms energy: -210.683400 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: -104.400 (S_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: 416 Temperature: 0.900000 Total energy: -1008.631552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.631552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.431552 (E_RNA) where: Base-Base interactions energy: -605.152 where: short stacking energy: -282.138 Base-Backbone interact. energy: -1.567 local terms energy: -295.713327 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -47.366 tors. eta vs tors. theta energy: -86.343 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -976.906917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.906917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.706917 (E_RNA) where: Base-Base interactions energy: -578.356 where: short stacking energy: -273.193 Base-Backbone interact. energy: -0.195 local terms energy: -292.156550 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -83.077 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -967.556490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.556490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.556490 (E_RNA) where: Base-Base interactions energy: -569.259 where: short stacking energy: -263.984 Base-Backbone interact. energy: -0.800 local terms energy: -289.497230 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -955.314531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.314531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.914531 (E_RNA) where: Base-Base interactions energy: -565.983 where: short stacking energy: -258.866 Base-Backbone interact. energy: -2.290 local terms energy: -282.641339 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -84.608 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -850.168960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.168960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.168960 (E_RNA) where: Base-Base interactions energy: -502.779 where: short stacking energy: -200.137 Base-Backbone interact. energy: -1.401 local terms energy: -237.989136 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -49.435 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -758.394283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.394283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.194283 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -188.117 Base-Backbone interact. energy: -0.084 local terms energy: -215.177525 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -40.129 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: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -740.743864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.743864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.743864 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -204.365 Base-Backbone interact. energy: 1.627 local terms energy: -207.686953 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.919 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -667.950711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150711 (E_RNA) where: Base-Base interactions energy: -362.969 where: short stacking energy: -167.110 Base-Backbone interact. energy: 0.343 local terms energy: -204.525014 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -31.845 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: 416 Temperature: 1.300000 Total energy: -649.591793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.591793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591793 (E_RNA) where: Base-Base interactions energy: -347.822 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.657 local terms energy: -193.113376 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -650.573368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.573368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.573368 (E_RNA) where: Base-Base interactions energy: -365.768 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.305 local terms energy: -176.500392 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -42.624 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1006.152278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.152278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.752278 (E_RNA) where: Base-Base interactions energy: -605.193 where: short stacking energy: -284.542 Base-Backbone interact. energy: -0.105 local terms energy: -296.454427 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -81.192 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -974.389555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.389555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.389555 (E_RNA) where: Base-Base interactions energy: -571.083 where: short stacking energy: -284.761 Base-Backbone interact. energy: -0.709 local terms energy: -294.597082 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -81.310 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: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -930.383414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.383414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.383414 (E_RNA) where: Base-Base interactions energy: -552.802 where: short stacking energy: -261.673 Base-Backbone interact. energy: -0.831 local terms energy: -268.749649 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -78.520 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -956.245938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.245938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.045938 (E_RNA) where: Base-Base interactions energy: -570.928 where: short stacking energy: -265.379 Base-Backbone interact. energy: -0.726 local terms energy: -278.392349 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -78.161 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -861.442213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.442213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.042213 (E_RNA) where: Base-Base interactions energy: -517.844 where: short stacking energy: -215.479 Base-Backbone interact. energy: -1.216 local terms energy: -237.981616 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -787.606974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.606974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.206974 (E_RNA) where: Base-Base interactions energy: -445.994 where: short stacking energy: -221.754 Base-Backbone interact. energy: 0.644 local terms energy: -237.856810 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -51.731 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -719.077847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.077847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.877847 (E_RNA) where: Base-Base interactions energy: -400.327 where: short stacking energy: -183.297 Base-Backbone interact. energy: 6.409 local terms energy: -218.960685 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -46.641 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -715.410216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.410216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.210216 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -183.477 Base-Backbone interact. energy: -1.931 local terms energy: -212.281553 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -688.889693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.889693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089693 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -174.992 Base-Backbone interact. energy: -1.083 local terms energy: -204.074400 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -40.085 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -644.366910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.366910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.366910 (E_RNA) where: Base-Base interactions energy: -339.479 where: short stacking energy: -139.900 Base-Backbone interact. energy: -2.638 local terms energy: -194.249142 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -30.473 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1044.242772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.242772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.242772 (E_RNA) where: Base-Base interactions energy: -615.145 where: short stacking energy: -284.723 Base-Backbone interact. energy: -0.571 local terms energy: -320.526671 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -86.870 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -988.159123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.159123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.159123 (E_RNA) where: Base-Base interactions energy: -573.463 where: short stacking energy: -269.587 Base-Backbone interact. energy: -0.367 local terms energy: -306.328655 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -84.304 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -969.826481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.826481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.826481 (E_RNA) where: Base-Base interactions energy: -584.362 where: short stacking energy: -277.090 Base-Backbone interact. energy: 1.621 local terms energy: -279.085971 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -85.008 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -943.966995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.966995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.566995 (E_RNA) where: Base-Base interactions energy: -555.276 where: short stacking energy: -266.830 Base-Backbone interact. energy: -0.835 local terms energy: -283.455744 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -74.947 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -846.909549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.909549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.709549 (E_RNA) where: Base-Base interactions energy: -508.249 where: short stacking energy: -217.260 Base-Backbone interact. energy: -0.373 local terms energy: -232.088196 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -48.360 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: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -747.903604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.903604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.503604 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -184.088 Base-Backbone interact. energy: 0.602 local terms energy: -250.451114 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -44.119 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -743.332961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.332961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.132961 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -171.799 Base-Backbone interact. energy: -1.004 local terms energy: -223.980043 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -41.962 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -722.104187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.104187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.704187 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -164.713 Base-Backbone interact. energy: -1.009 local terms energy: -215.533946 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -43.337 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -654.984910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.984910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.584910 (E_RNA) where: Base-Base interactions energy: -350.241 where: short stacking energy: -136.737 Base-Backbone interact. energy: -0.219 local terms energy: -200.125243 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: -104.400 (S_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: 418 Temperature: 1.350000 Total energy: -641.361291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.361291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961291 (E_RNA) where: Base-Base interactions energy: -361.837 where: short stacking energy: -153.597 Base-Backbone interact. energy: -1.288 local terms energy: -173.835547 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -25.665 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: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1024.397233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.397233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.397233 (E_RNA) where: Base-Base interactions energy: -611.062 where: short stacking energy: -286.134 Base-Backbone interact. energy: -2.664 local terms energy: -302.671670 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -85.544 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1011.175718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.175718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.975718 (E_RNA) where: Base-Base interactions energy: -589.062 where: short stacking energy: -269.291 Base-Backbone interact. energy: 2.465 local terms energy: -318.378062 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -84.370 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -972.224861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.224861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.024861 (E_RNA) where: Base-Base interactions energy: -573.249 where: short stacking energy: -277.796 Base-Backbone interact. energy: -0.438 local terms energy: -292.337634 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -84.983 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -963.410572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.410572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.210572 (E_RNA) where: Base-Base interactions energy: -581.198 where: short stacking energy: -265.579 Base-Backbone interact. energy: 3.258 local terms energy: -279.270806 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -84.666 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: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -802.822672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.822672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.622672 (E_RNA) where: Base-Base interactions energy: -464.628 where: short stacking energy: -188.758 Base-Backbone interact. energy: -0.795 local terms energy: -231.199591 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -42.012 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -825.335515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.335515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.935515 (E_RNA) where: Base-Base interactions energy: -467.069 where: short stacking energy: -202.810 Base-Backbone interact. energy: -0.773 local terms energy: -253.093950 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: -104.400 (S_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: 419 Temperature: 1.200000 Total energy: -751.818939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.818939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.818939 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -206.616 Base-Backbone interact. energy: 5.413 local terms energy: -227.660744 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.024 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: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -680.200880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.200880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200880 (E_RNA) where: Base-Base interactions energy: -369.497 where: short stacking energy: -156.707 Base-Backbone interact. energy: -1.729 local terms energy: -200.974533 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -34.649 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -636.382205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182205 (E_RNA) where: Base-Base interactions energy: -351.894 where: short stacking energy: -153.182 Base-Backbone interact. energy: -1.666 local terms energy: -176.621787 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -25.091 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -633.342600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.342600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.142600 (E_RNA) where: Base-Base interactions energy: -342.750 where: short stacking energy: -144.553 Base-Backbone interact. energy: 2.661 local terms energy: -187.053307 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -35.286 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1015.076271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.076271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.676271 (E_RNA) where: Base-Base interactions energy: -599.394 where: short stacking energy: -287.385 Base-Backbone interact. energy: -0.926 local terms energy: -310.356101 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -90.087 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -991.413587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.413587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.413587 (E_RNA) where: Base-Base interactions energy: -591.979 where: short stacking energy: -276.302 Base-Backbone interact. energy: -1.570 local terms energy: -289.864224 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -79.303 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -976.172044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.172044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.172044 (E_RNA) where: Base-Base interactions energy: -591.227 where: short stacking energy: -270.746 Base-Backbone interact. energy: -0.740 local terms energy: -276.204441 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -82.453 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -955.625349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.625349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.425349 (E_RNA) where: Base-Base interactions energy: -570.558 where: short stacking energy: -268.254 Base-Backbone interact. energy: -0.868 local terms energy: -277.998870 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -83.938 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -813.830302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.830302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.630302 (E_RNA) where: Base-Base interactions energy: -463.339 where: short stacking energy: -191.422 Base-Backbone interact. energy: -1.573 local terms energy: -242.718380 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -806.709626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.709626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.709626 (E_RNA) where: Base-Base interactions energy: -483.870 where: short stacking energy: -214.596 Base-Backbone interact. energy: 2.818 local terms energy: -217.657009 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: -108.000 (S_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: 420 Temperature: 1.200000 Total energy: -744.627612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.627612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.627612 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -209.484 Base-Backbone interact. energy: -0.445 local terms energy: -222.960888 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: -108.000 (S_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: 420 Temperature: 1.250000 Total energy: -678.995940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.995940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595940 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -170.191 Base-Backbone interact. energy: 0.431 local terms energy: -192.210762 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -641.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.386312 (E_RNA) where: Base-Base interactions energy: -333.316 where: short stacking energy: -142.031 Base-Backbone interact. energy: 0.212 local terms energy: -204.282029 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: -104.400 (S_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: 420 Temperature: 1.350000 Total energy: -633.579271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.579271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179271 (E_RNA) where: Base-Base interactions energy: -347.160 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.009 local terms energy: -182.009594 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1021.466539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.466539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.466539 (E_RNA) where: Base-Base interactions energy: -597.314 where: short stacking energy: -286.805 Base-Backbone interact. energy: -0.261 local terms energy: -315.891369 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -91.091 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -996.166003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.966003 (E_RNA) where: Base-Base interactions energy: -605.776 where: short stacking energy: -285.449 Base-Backbone interact. energy: -0.911 local terms energy: -283.279809 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -83.917 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: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -982.614818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.614818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.614818 (E_RNA) where: Base-Base interactions energy: -588.363 where: short stacking energy: -278.648 Base-Backbone interact. energy: -1.651 local terms energy: -284.601192 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -78.227 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -954.128227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.128227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.128227 (E_RNA) where: Base-Base interactions energy: -570.432 where: short stacking energy: -261.644 Base-Backbone interact. energy: -2.594 local terms energy: -273.102577 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -77.381 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -811.365448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.365448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.365448 (E_RNA) where: Base-Base interactions energy: -484.083 where: short stacking energy: -207.510 Base-Backbone interact. energy: -1.441 local terms energy: -217.842257 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -820.910511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.910511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.910511 (E_RNA) where: Base-Base interactions energy: -501.172 where: short stacking energy: -219.259 Base-Backbone interact. energy: -1.033 local terms energy: -210.705930 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -58.281 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: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -764.568382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.568382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.568382 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -196.346 Base-Backbone interact. energy: -0.436 local terms energy: -241.594128 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -47.728 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -682.892363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.892363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.892363 (E_RNA) where: Base-Base interactions energy: -367.818 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.590 local terms energy: -206.484906 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -29.907 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -623.875423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.875423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675423 (E_RNA) where: Base-Base interactions energy: -318.084 where: short stacking energy: -134.878 Base-Backbone interact. energy: -1.259 local terms energy: -198.332086 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -26.152 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -596.826993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.826993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.626993 (E_RNA) where: Base-Base interactions energy: -316.891 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.998 local terms energy: -172.738208 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1015.107933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.107933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.907933 (E_RNA) where: Base-Base interactions energy: -600.749 where: short stacking energy: -297.574 Base-Backbone interact. energy: -0.352 local terms energy: -307.807110 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -90.418 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: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1001.061586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.061586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.861586 (E_RNA) where: Base-Base interactions energy: -589.923 where: short stacking energy: -292.261 Base-Backbone interact. energy: -1.197 local terms energy: -303.741520 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -974.466552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.466552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.466552 (E_RNA) where: Base-Base interactions energy: -581.462 where: short stacking energy: -274.146 Base-Backbone interact. energy: -0.967 local terms energy: -284.036983 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -81.867 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -936.216209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.216209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.216209 (E_RNA) where: Base-Base interactions energy: -552.363 where: short stacking energy: -252.943 Base-Backbone interact. energy: -1.559 local terms energy: -274.294123 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -77.196 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -849.021430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.021430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.021430 (E_RNA) where: Base-Base interactions energy: -487.816 where: short stacking energy: -215.692 Base-Backbone interact. energy: -1.107 local terms energy: -252.098320 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -59.540 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: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -790.992733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.992733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.992733 (E_RNA) where: Base-Base interactions energy: -467.464 where: short stacking energy: -193.887 Base-Backbone interact. energy: -0.991 local terms energy: -214.537114 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -34.017 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -776.040015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.040015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.640015 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -199.407 Base-Backbone interact. energy: 0.888 local terms energy: -246.644839 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -55.889 Dist. restrs. and SS energy: -104.400 (S_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: 422 Temperature: 1.250000 Total energy: -681.367629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.367629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767629 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -185.044 Base-Backbone interact. energy: 8.401 local terms energy: -211.247144 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -599.890941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.890941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.490941 (E_RNA) where: Base-Base interactions energy: -305.247 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.704 local terms energy: -189.539969 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -29.601 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -608.972843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.972843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.772843 (E_RNA) where: Base-Base interactions energy: -316.448 where: short stacking energy: -132.650 Base-Backbone interact. energy: -1.786 local terms energy: -184.538302 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1013.182137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.182137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.182137 (E_RNA) where: Base-Base interactions energy: -608.368 where: short stacking energy: -281.067 Base-Backbone interact. energy: -0.356 local terms energy: -296.457961 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -87.848 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1008.135320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.135320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.135320 (E_RNA) where: Base-Base interactions energy: -614.651 where: short stacking energy: -287.555 Base-Backbone interact. energy: -1.693 local terms energy: -283.791334 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -79.252 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -981.199854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.199854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.199854 (E_RNA) where: Base-Base interactions energy: -604.256 where: short stacking energy: -283.890 Base-Backbone interact. energy: -0.525 local terms energy: -268.418793 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -77.438 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -943.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.322189 (E_RNA) where: Base-Base interactions energy: -569.671 where: short stacking energy: -261.513 Base-Backbone interact. energy: -0.243 local terms energy: -265.408280 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -76.699 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -838.871638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.871638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.471638 (E_RNA) where: Base-Base interactions energy: -500.178 where: short stacking energy: -233.239 Base-Backbone interact. energy: -0.221 local terms energy: -234.072698 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -66.936 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -799.552186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.552186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.152186 (E_RNA) where: Base-Base interactions energy: -481.965 where: short stacking energy: -189.354 Base-Backbone interact. energy: -1.487 local terms energy: -211.700436 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -41.424 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: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -763.871146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.871146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.871146 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -183.825 Base-Backbone interact. energy: -0.821 local terms energy: -218.385460 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -45.395 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -610.709344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.709344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.709344 (E_RNA) where: Base-Base interactions energy: -323.515 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.891 local terms energy: -187.304120 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -27.810 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -675.734894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.734894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334894 (E_RNA) where: Base-Base interactions energy: -367.087 where: short stacking energy: -172.868 Base-Backbone interact. energy: -0.282 local terms energy: -203.966009 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -46.860 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -635.350108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.350108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.350108 (E_RNA) where: Base-Base interactions energy: -352.495 where: short stacking energy: -155.581 Base-Backbone interact. energy: -1.406 local terms energy: -173.448247 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -30.835 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1011.741611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.741611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.541611 (E_RNA) where: Base-Base interactions energy: -606.744 where: short stacking energy: -277.210 Base-Backbone interact. energy: -0.189 local terms energy: -298.608474 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -67.549 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -85.852 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -989.455536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.455536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.455536 (E_RNA) where: Base-Base interactions energy: -579.139 where: short stacking energy: -282.711 Base-Backbone interact. energy: 0.042 local terms energy: -302.358547 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -88.490 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -974.649281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.649281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.049281 (E_RNA) where: Base-Base interactions energy: -570.041 where: short stacking energy: -264.316 Base-Backbone interact. energy: -1.723 local terms energy: -300.285388 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: -102.600 (S_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: 424 Temperature: 1.050000 Total energy: -957.886829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.886829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.886829 (E_RNA) where: Base-Base interactions energy: -572.874 where: short stacking energy: -257.430 Base-Backbone interact. energy: -0.668 local terms energy: -276.344301 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -77.888 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -826.969127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.969127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.569127 (E_RNA) where: Base-Base interactions energy: -485.421 where: short stacking energy: -217.934 Base-Backbone interact. energy: -0.047 local terms energy: -237.101159 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -55.334 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -819.282948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.282948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.282948 (E_RNA) where: Base-Base interactions energy: -476.072 where: short stacking energy: -194.591 Base-Backbone interact. energy: 0.573 local terms energy: -235.783376 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: -108.000 (S_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: 424 Temperature: 1.200000 Total energy: -753.187582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.187582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.987582 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -183.453 Base-Backbone interact. energy: 0.610 local terms energy: -251.775058 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -55.552 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -629.711265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.711265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.111265 (E_RNA) where: Base-Base interactions energy: -341.494 where: short stacking energy: -140.154 Base-Backbone interact. energy: 0.002 local terms energy: -185.618741 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -645.550289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.550289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.350289 (E_RNA) where: Base-Base interactions energy: -342.961 where: short stacking energy: -137.138 Base-Backbone interact. energy: -1.111 local terms energy: -195.278351 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -656.145866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.145866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.745866 (E_RNA) where: Base-Base interactions energy: -357.147 where: short stacking energy: -154.839 Base-Backbone interact. energy: 0.957 local terms energy: -195.555428 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -32.129 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: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1011.983159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.983159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.983159 (E_RNA) where: Base-Base interactions energy: -614.566 where: short stacking energy: -293.762 Base-Backbone interact. energy: 1.033 local terms energy: -290.449436 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -87.027 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1005.778419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.778419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.778419 (E_RNA) where: Base-Base interactions energy: -596.501 where: short stacking energy: -287.448 Base-Backbone interact. energy: -0.523 local terms energy: -300.753607 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -84.693 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -979.863312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.863312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.863312 (E_RNA) where: Base-Base interactions energy: -570.411 where: short stacking energy: -272.027 Base-Backbone interact. energy: -0.001 local terms energy: -301.451017 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -85.423 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -952.599618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.599618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.399618 (E_RNA) where: Base-Base interactions energy: -563.555 where: short stacking energy: -257.494 Base-Backbone interact. energy: 1.081 local terms energy: -283.926073 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -79.544 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -817.198017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.198017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.198017 (E_RNA) where: Base-Base interactions energy: -462.241 where: short stacking energy: -204.853 Base-Backbone interact. energy: -1.036 local terms energy: -245.921430 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -51.815 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -793.619375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.619375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.219375 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -184.993 Base-Backbone interact. energy: 6.637 local terms energy: -230.916015 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: -104.400 (S_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: 425 Temperature: 1.200000 Total energy: -723.167787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.167787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.567787 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -186.214 Base-Backbone interact. energy: -0.539 local terms energy: -221.890539 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -46.018 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -634.322796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.322796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.122796 (E_RNA) where: Base-Base interactions energy: -357.760 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.101 local terms energy: -170.261513 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -15.384 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -603.784382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784382 (E_RNA) where: Base-Base interactions energy: -326.093 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.849 local terms energy: -186.841764 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -661.922366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.922366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522366 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -154.302 Base-Backbone interact. energy: -1.529 local terms energy: -189.417969 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: -104.400 (S_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: 426 Temperature: 0.900000 Total energy: -1014.815526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.815526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.615526 (E_RNA) where: Base-Base interactions energy: -612.134 where: short stacking energy: -283.413 Base-Backbone interact. energy: -0.668 local terms energy: -295.814184 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -81.007 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1005.502020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.502020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.702020 (E_RNA) where: Base-Base interactions energy: -613.961 where: short stacking energy: -296.522 Base-Backbone interact. energy: 0.259 local terms energy: -290.999637 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -89.407 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -982.401939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.401939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.401939 (E_RNA) where: Base-Base interactions energy: -585.719 where: short stacking energy: -284.921 Base-Backbone interact. energy: -1.109 local terms energy: -287.573851 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -89.197 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: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -959.164586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.164586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.164586 (E_RNA) where: Base-Base interactions energy: -572.324 where: short stacking energy: -267.178 Base-Backbone interact. energy: -1.384 local terms energy: -277.456640 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -88.585 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -830.073059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.073059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.073059 (E_RNA) where: Base-Base interactions energy: -479.389 where: short stacking energy: -205.236 Base-Backbone interact. energy: -0.920 local terms energy: -241.763991 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -54.356 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -800.581026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.581026 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -196.838 Base-Backbone interact. energy: -1.119 local terms energy: -257.270694 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -51.299 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -734.435239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.435239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.835239 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -186.187 Base-Backbone interact. energy: -0.972 local terms energy: -221.579404 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -660.722635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.722635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.522635 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.669 local terms energy: -180.449099 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -26.624 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: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -667.752812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.752812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352812 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.399 local terms energy: -180.078033 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -35.860 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -607.761824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.161824 (E_RNA) where: Base-Base interactions energy: -333.547 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.861 local terms energy: -179.753192 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1025.885370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.885370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.885370 (E_RNA) where: Base-Base interactions energy: -626.191 where: short stacking energy: -291.797 Base-Backbone interact. energy: -2.859 local terms energy: -288.835155 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -81.662 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -978.859015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.859015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.859015 (E_RNA) where: Base-Base interactions energy: -575.920 where: short stacking energy: -272.654 Base-Backbone interact. energy: -0.778 local terms energy: -294.161098 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -87.788 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -969.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.645080 (E_RNA) where: Base-Base interactions energy: -565.747 where: short stacking energy: -257.617 Base-Backbone interact. energy: 0.137 local terms energy: -298.034801 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -65.980 flat angles P-C4'-P energy: -47.883 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -950.345593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.345593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.145593 (E_RNA) where: Base-Base interactions energy: -569.617 where: short stacking energy: -265.158 Base-Backbone interact. energy: -0.747 local terms energy: -273.782202 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -76.160 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: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -849.872972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.872972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.872972 (E_RNA) where: Base-Base interactions energy: -489.581 where: short stacking energy: -209.746 Base-Backbone interact. energy: -1.315 local terms energy: -250.976641 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -53.219 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -795.397629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.397629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.397629 (E_RNA) where: Base-Base interactions energy: -444.755 where: short stacking energy: -209.777 Base-Backbone interact. energy: 0.357 local terms energy: -243.000055 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -55.320 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -742.962904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.962904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.762904 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -185.268 Base-Backbone interact. energy: 1.797 local terms energy: -226.994763 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -44.722 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -728.133141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.133141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.533141 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -189.210 Base-Backbone interact. energy: -1.128 local terms energy: -225.630887 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -636.459004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.459004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859004 (E_RNA) where: Base-Base interactions energy: -351.732 where: short stacking energy: -154.910 Base-Backbone interact. energy: -1.290 local terms energy: -180.837136 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: -102.600 (S_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: 427 Temperature: 1.350000 Total energy: -602.964403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.964403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.964403 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -145.563 Base-Backbone interact. energy: 0.328 local terms energy: -166.310415 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -23.933 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1007.763123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.763123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.763123 (E_RNA) where: Base-Base interactions energy: -612.602 where: short stacking energy: -270.719 Base-Backbone interact. energy: -0.266 local terms energy: -286.895682 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -76.570 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -996.370139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.370139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.370139 (E_RNA) where: Base-Base interactions energy: -591.954 where: short stacking energy: -286.942 Base-Backbone interact. energy: -0.458 local terms energy: -295.957934 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -89.630 Dist. restrs. and SS energy: -108.000 (S_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: 428 Temperature: 1.000000 Total energy: -976.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.084614 (E_RNA) where: Base-Base interactions energy: -578.671 where: short stacking energy: -283.135 Base-Backbone interact. energy: 0.588 local terms energy: -292.000990 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -84.283 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -961.946509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.946509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.546509 (E_RNA) where: Base-Base interactions energy: -576.763 where: short stacking energy: -267.109 Base-Backbone interact. energy: -0.802 local terms energy: -279.981389 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -74.930 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -805.628574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.628574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.628574 (E_RNA) where: Base-Base interactions energy: -453.285 where: short stacking energy: -215.061 Base-Backbone interact. energy: -0.198 local terms energy: -244.146306 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -57.894 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -806.238362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.238362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.238362 (E_RNA) where: Base-Base interactions energy: -469.758 where: short stacking energy: -202.461 Base-Backbone interact. energy: -0.533 local terms energy: -227.947014 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -51.585 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -729.762487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.762487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.562487 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -176.938 Base-Backbone interact. energy: -1.187 local terms energy: -229.055597 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -43.134 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -715.604790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.604790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204790 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -184.814 Base-Backbone interact. energy: -0.443 local terms energy: -222.290218 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -636.593857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.593857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.393857 (E_RNA) where: Base-Base interactions energy: -352.849 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.007 local terms energy: -177.537627 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -21.422 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -616.903209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.903209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.703209 (E_RNA) where: Base-Base interactions energy: -329.033 where: short stacking energy: -130.478 Base-Backbone interact. energy: 0.444 local terms energy: -182.114567 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -17.869 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1004.298455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.298455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.298455 (E_RNA) where: Base-Base interactions energy: -598.868 where: short stacking energy: -271.789 Base-Backbone interact. energy: -1.538 local terms energy: -295.892515 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -82.367 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1012.625666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.625666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.625666 (E_RNA) where: Base-Base interactions energy: -610.592 where: short stacking energy: -294.067 Base-Backbone interact. energy: -0.482 local terms energy: -293.551446 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -89.989 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: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -981.569513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.569513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.169513 (E_RNA) where: Base-Base interactions energy: -588.744 where: short stacking energy: -271.209 Base-Backbone interact. energy: -1.402 local terms energy: -287.023164 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -80.308 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -948.283222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.283222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.283222 (E_RNA) where: Base-Base interactions energy: -566.913 where: short stacking energy: -261.856 Base-Backbone interact. energy: -1.203 local terms energy: -272.167258 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -84.508 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -812.905071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.905071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.705071 (E_RNA) where: Base-Base interactions energy: -462.154 where: short stacking energy: -198.970 Base-Backbone interact. energy: -3.547 local terms energy: -241.004100 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -47.719 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -810.466368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.466368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.466368 (E_RNA) where: Base-Base interactions energy: -488.697 where: short stacking energy: -213.572 Base-Backbone interact. energy: -0.161 local terms energy: -213.608446 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: -108.000 (S_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: 429 Temperature: 1.200000 Total energy: -687.849631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.849631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.449631 (E_RNA) where: Base-Base interactions energy: -368.710 where: short stacking energy: -162.295 Base-Backbone interact. energy: 1.957 local terms energy: -216.697129 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -46.534 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -699.468680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.468680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468680 (E_RNA) where: Base-Base interactions energy: -366.028 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.520 local terms energy: -224.921047 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -42.088 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -639.211653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.211653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.211653 (E_RNA) where: Base-Base interactions energy: -334.945 where: short stacking energy: -135.978 Base-Backbone interact. energy: 1.061 local terms energy: -197.326906 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -24.333 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -617.926352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.926352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.726352 (E_RNA) where: Base-Base interactions energy: -336.974 where: short stacking energy: -142.752 Base-Backbone interact. energy: 0.753 local terms energy: -175.505548 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -23.958 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: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1026.835383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.835383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.835383 (E_RNA) where: Base-Base interactions energy: -620.645 where: short stacking energy: -292.574 Base-Backbone interact. energy: 1.152 local terms energy: -299.341476 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -81.759 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: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -995.266115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.266115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.266115 (E_RNA) where: Base-Base interactions energy: -585.048 where: short stacking energy: -284.732 Base-Backbone interact. energy: 1.097 local terms energy: -303.315297 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -88.568 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -959.854967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.854967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.654967 (E_RNA) where: Base-Base interactions energy: -577.988 where: short stacking energy: -262.001 Base-Backbone interact. energy: -1.944 local terms energy: -273.722570 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -77.363 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -958.596820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.596820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.196820 (E_RNA) where: Base-Base interactions energy: -566.029 where: short stacking energy: -278.790 Base-Backbone interact. energy: -0.621 local terms energy: -287.546808 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -71.573 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -841.834612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.834612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.634612 (E_RNA) where: Base-Base interactions energy: -492.315 where: short stacking energy: -194.933 Base-Backbone interact. energy: -1.390 local terms energy: -241.929200 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -791.040872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.040872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.040872 (E_RNA) where: Base-Base interactions energy: -450.483 where: short stacking energy: -215.255 Base-Backbone interact. energy: 0.740 local terms energy: -233.298353 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -54.735 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -727.708061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.708061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.708061 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -194.125 Base-Backbone interact. energy: -0.663 local terms energy: -209.860246 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -40.765 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -676.259852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.259852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059852 (E_RNA) where: Base-Base interactions energy: -358.990 where: short stacking energy: -148.600 Base-Backbone interact. energy: -1.632 local terms energy: -209.437425 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -668.241338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.241338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041338 (E_RNA) where: Base-Base interactions energy: -358.422 where: short stacking energy: -163.719 Base-Backbone interact. energy: 0.421 local terms energy: -204.040722 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -38.407 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -618.051045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.051045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.851045 (E_RNA) where: Base-Base interactions energy: -325.438 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.829 local terms energy: -185.584264 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -20.520 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1021.723581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.723581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.723581 (E_RNA) where: Base-Base interactions energy: -621.750 where: short stacking energy: -285.166 Base-Backbone interact. energy: 1.668 local terms energy: -293.641606 where: bonds (distance) C4'-P energy: -58.057 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -81.436 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -992.117301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.117301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.117301 (E_RNA) where: Base-Base interactions energy: -582.430 where: short stacking energy: -282.770 Base-Backbone interact. energy: -0.682 local terms energy: -301.005031 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -78.871 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: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -956.221565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.221565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.221565 (E_RNA) where: Base-Base interactions energy: -551.758 where: short stacking energy: -261.515 Base-Backbone interact. energy: -0.772 local terms energy: -295.692038 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -84.278 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: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -943.261957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.261957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.261957 (E_RNA) where: Base-Base interactions energy: -553.239 where: short stacking energy: -271.766 Base-Backbone interact. energy: -0.789 local terms energy: -281.233690 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -81.426 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -833.765321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.765321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.765321 (E_RNA) where: Base-Base interactions energy: -497.180 where: short stacking energy: -215.854 Base-Backbone interact. energy: 0.181 local terms energy: -228.765672 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -48.765 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -785.426346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.426346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.826346 (E_RNA) where: Base-Base interactions energy: -459.767 where: short stacking energy: -209.158 Base-Backbone interact. energy: -0.231 local terms energy: -222.828433 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: -102.600 (S_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: 431 Temperature: 1.200000 Total energy: -695.598734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.598734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198734 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -175.324 Base-Backbone interact. energy: -1.026 local terms energy: -209.382849 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -40.951 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -677.372693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.372693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972693 (E_RNA) where: Base-Base interactions energy: -366.394 where: short stacking energy: -169.510 Base-Backbone interact. energy: 1.444 local terms energy: -208.022973 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -25.700 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -642.345235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.345235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.745235 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -175.985 Base-Backbone interact. energy: 0.420 local terms energy: -171.964175 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: -102.600 (S_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: 431 Temperature: 1.350000 Total energy: -617.773209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.773209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.573209 (E_RNA) where: Base-Base interactions energy: -333.046 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.576 local terms energy: -186.951630 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -31.010 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: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1005.199444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.199444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.999444 (E_RNA) where: Base-Base interactions energy: -607.335 where: short stacking energy: -281.287 Base-Backbone interact. energy: 2.100 local terms energy: -293.764227 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -80.406 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -977.639464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.639464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.639464 (E_RNA) where: Base-Base interactions energy: -584.017 where: short stacking energy: -280.379 Base-Backbone interact. energy: -0.381 local terms energy: -285.241140 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -80.583 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: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -962.109802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.109802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.109802 (E_RNA) where: Base-Base interactions energy: -563.586 where: short stacking energy: -262.684 Base-Backbone interact. energy: -0.916 local terms energy: -289.607703 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -78.000 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: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -952.751431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.751431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.351431 (E_RNA) where: Base-Base interactions energy: -567.672 where: short stacking energy: -256.190 Base-Backbone interact. energy: 0.933 local terms energy: -281.613080 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -843.186170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.186170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.186170 (E_RNA) where: Base-Base interactions energy: -490.831 where: short stacking energy: -216.451 Base-Backbone interact. energy: -0.599 local terms energy: -243.756419 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -52.995 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: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -780.529866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.529866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.329866 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -198.520 Base-Backbone interact. energy: -1.168 local terms energy: -223.036882 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -106.200 (S_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: 432 Temperature: 1.200000 Total energy: -726.843657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.843657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.843657 (E_RNA) where: Base-Base interactions energy: -407.747 where: short stacking energy: -186.880 Base-Backbone interact. energy: -0.487 local terms energy: -210.609958 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -48.172 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: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -710.565535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.565535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165535 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -181.253 Base-Backbone interact. energy: 0.315 local terms energy: -233.398606 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -43.271 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -640.593793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.593793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.193793 (E_RNA) where: Base-Base interactions energy: -342.098 where: short stacking energy: -158.304 Base-Backbone interact. energy: 2.428 local terms energy: -196.523499 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -623.010587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.010587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.610587 (E_RNA) where: Base-Base interactions energy: -307.060 where: short stacking energy: -125.189 Base-Backbone interact. energy: 0.249 local terms energy: -211.800472 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -22.644 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1010.767583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.767583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.567583 (E_RNA) where: Base-Base interactions energy: -594.406 where: short stacking energy: -276.895 Base-Backbone interact. energy: -1.288 local terms energy: -308.874164 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -54.174 tors. eta vs tors. theta energy: -81.064 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -993.590721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.590721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.590721 (E_RNA) where: Base-Base interactions energy: -594.252 where: short stacking energy: -290.025 Base-Backbone interact. energy: -0.752 local terms energy: -290.587159 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -84.798 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -969.431946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.231946 (E_RNA) where: Base-Base interactions energy: -568.506 where: short stacking energy: -266.304 Base-Backbone interact. energy: -1.168 local terms energy: -293.558198 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -84.469 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -978.041371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.041371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.041371 (E_RNA) where: Base-Base interactions energy: -579.704 where: short stacking energy: -272.209 Base-Backbone interact. energy: 1.860 local terms energy: -292.197150 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -84.836 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -824.659125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.659125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.459125 (E_RNA) where: Base-Base interactions energy: -487.199 where: short stacking energy: -213.213 Base-Backbone interact. energy: -2.198 local terms energy: -229.063021 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.375 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -805.070766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.070766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.670766 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -196.394 Base-Backbone interact. energy: -2.740 local terms energy: -248.695763 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -51.644 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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -715.049043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.049043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.049043 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -177.794 Base-Backbone interact. energy: 0.035 local terms energy: -210.340071 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -35.422 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -716.080484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.080484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.880484 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -186.769 Base-Backbone interact. energy: -1.709 local terms energy: -213.608800 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -46.309 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -674.443366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.443366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243366 (E_RNA) where: Base-Base interactions energy: -378.726 where: short stacking energy: -167.038 Base-Backbone interact. energy: -2.138 local terms energy: -187.378727 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -19.179 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -646.898543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698543 (E_RNA) where: Base-Base interactions energy: -337.120 where: short stacking energy: -143.858 Base-Backbone interact. energy: 0.347 local terms energy: -203.925655 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -24.399 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: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1019.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.450964 (E_RNA) where: Base-Base interactions energy: -601.541 where: short stacking energy: -272.231 Base-Backbone interact. energy: -0.823 local terms energy: -309.087685 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -87.764 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: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -977.861534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.861534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.861534 (E_RNA) where: Base-Base interactions energy: -580.923 where: short stacking energy: -284.719 Base-Backbone interact. energy: 0.035 local terms energy: -288.973303 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -85.391 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -995.728636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.728636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.528636 (E_RNA) where: Base-Base interactions energy: -590.392 where: short stacking energy: -279.658 Base-Backbone interact. energy: -1.986 local terms energy: -297.150644 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -80.174 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -949.555751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.555751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.155751 (E_RNA) where: Base-Base interactions energy: -548.419 where: short stacking energy: -259.718 Base-Backbone interact. energy: -1.744 local terms energy: -294.992712 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -87.073 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -825.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.939775 (E_RNA) where: Base-Base interactions energy: -472.290 where: short stacking energy: -220.589 Base-Backbone interact. energy: -2.372 local terms energy: -243.277221 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -55.612 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: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -810.432896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.432896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.032896 (E_RNA) where: Base-Base interactions energy: -479.155 where: short stacking energy: -214.078 Base-Backbone interact. energy: 4.623 local terms energy: -231.500677 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -53.863 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -728.846633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.846633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.446633 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -175.158 Base-Backbone interact. energy: 1.346 local terms energy: -236.121145 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -43.586 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -702.094488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.094488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.894488 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -170.931 Base-Backbone interact. energy: 4.793 local terms energy: -223.081517 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -44.872 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -662.124245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.124245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724245 (E_RNA) where: Base-Base interactions energy: -363.581 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.830 local terms energy: -193.313174 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: -104.400 (S_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: 434 Temperature: 1.350000 Total energy: -639.452516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.452516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.252516 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.802 local terms energy: -183.292447 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -33.078 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: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1018.171404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.171404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.171404 (E_RNA) where: Base-Base interactions energy: -606.291 where: short stacking energy: -280.113 Base-Backbone interact. energy: -0.464 local terms energy: -303.416998 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -80.317 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -991.889353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.889353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.889353 (E_RNA) where: Base-Base interactions energy: -595.706 where: short stacking energy: -297.992 Base-Backbone interact. energy: -1.511 local terms energy: -286.672477 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -87.543 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: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -972.546055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.546055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.146055 (E_RNA) where: Base-Base interactions energy: -591.622 where: short stacking energy: -285.966 Base-Backbone interact. energy: -1.367 local terms energy: -275.157446 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -86.533 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -979.842951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.842951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.642951 (E_RNA) where: Base-Base interactions energy: -581.421 where: short stacking energy: -278.925 Base-Backbone interact. energy: -0.726 local terms energy: -291.495628 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -82.745 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -843.990913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.990913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.590913 (E_RNA) where: Base-Base interactions energy: -484.698 where: short stacking energy: -223.056 Base-Backbone interact. energy: -0.729 local terms energy: -254.163597 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -61.813 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -741.342705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.342705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.942705 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -194.948 Base-Backbone interact. energy: -0.725 local terms energy: -215.558919 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -36.819 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -817.307564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.307564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.907564 (E_RNA) where: Base-Base interactions energy: -487.483 where: short stacking energy: -193.650 Base-Backbone interact. energy: -2.225 local terms energy: -223.199138 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: -104.400 (S_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: 435 Temperature: 1.250000 Total energy: -713.450184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.450184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450184 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -158.538 Base-Backbone interact. energy: 0.581 local terms energy: -216.168944 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -30.758 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -672.475812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.475812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.275812 (E_RNA) where: Base-Base interactions energy: -354.848 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.372 local terms energy: -211.055688 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: -106.200 (S_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: 435 Temperature: 1.350000 Total energy: -631.854825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.854825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654825 (E_RNA) where: Base-Base interactions energy: -337.929 where: short stacking energy: -148.971 Base-Backbone interact. energy: 0.399 local terms energy: -188.125225 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -35.322 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1019.909319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.909319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.909319 (E_RNA) where: Base-Base interactions energy: -611.376 where: short stacking energy: -292.452 Base-Backbone interact. energy: -0.806 local terms energy: -299.727150 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -89.689 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -997.197076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.197076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.997076 (E_RNA) where: Base-Base interactions energy: -592.380 where: short stacking energy: -267.386 Base-Backbone interact. energy: -0.521 local terms energy: -298.096294 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -82.400 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -969.193712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.193712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.993712 (E_RNA) where: Base-Base interactions energy: -572.533 where: short stacking energy: -281.284 Base-Backbone interact. energy: -0.485 local terms energy: -289.975874 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -93.290 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -968.424020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.424020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.224020 (E_RNA) where: Base-Base interactions energy: -574.100 where: short stacking energy: -269.037 Base-Backbone interact. energy: 1.220 local terms energy: -289.344441 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -84.869 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: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -863.553298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.553298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.553298 (E_RNA) where: Base-Base interactions energy: -493.725 where: short stacking energy: -230.393 Base-Backbone interact. energy: 1.490 local terms energy: -263.318427 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -67.308 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -740.661653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.661653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.061653 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -196.051 Base-Backbone interact. energy: 1.397 local terms energy: -227.896834 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -793.327811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.327811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.327811 (E_RNA) where: Base-Base interactions energy: -457.643 where: short stacking energy: -187.422 Base-Backbone interact. energy: 1.083 local terms energy: -228.767952 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -41.994 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -736.138836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.138836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.938836 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -199.773 Base-Backbone interact. energy: -0.515 local terms energy: -215.528881 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -48.449 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -693.384175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.384175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984175 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -185.049 Base-Backbone interact. energy: -0.171 local terms energy: -215.075771 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -42.533 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: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -623.749653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.749653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.549653 (E_RNA) where: Base-Base interactions energy: -331.857 where: short stacking energy: -139.338 Base-Backbone interact. energy: 0.376 local terms energy: -186.069046 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -22.766 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1020.937628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.937628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.737628 (E_RNA) where: Base-Base interactions energy: -613.126 where: short stacking energy: -292.413 Base-Backbone interact. energy: 0.674 local terms energy: -302.286080 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -85.891 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1003.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.704950 (E_RNA) where: Base-Base interactions energy: -607.762 where: short stacking energy: -279.979 Base-Backbone interact. energy: -0.647 local terms energy: -290.295815 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -87.459 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -985.602646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.602646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.002646 (E_RNA) where: Base-Base interactions energy: -584.831 where: short stacking energy: -283.173 Base-Backbone interact. energy: -1.982 local terms energy: -296.189201 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -88.075 Dist. restrs. and SS energy: -102.600 (S_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: 437 Temperature: 1.050000 Total energy: -978.905159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.905159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.705159 (E_RNA) where: Base-Base interactions energy: -589.575 where: short stacking energy: -283.731 Base-Backbone interact. energy: 1.609 local terms energy: -284.739450 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -79.357 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -836.723911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.723911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.323911 (E_RNA) where: Base-Base interactions energy: -490.209 where: short stacking energy: -224.998 Base-Backbone interact. energy: -0.955 local terms energy: -241.159814 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -819.733865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.733865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.533865 (E_RNA) where: Base-Base interactions energy: -489.750 where: short stacking energy: -206.428 Base-Backbone interact. energy: 2.603 local terms energy: -226.387402 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -46.859 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: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -688.642961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.642961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442961 (E_RNA) where: Base-Base interactions energy: -373.330 where: short stacking energy: -158.990 Base-Backbone interact. energy: 4.107 local terms energy: -213.219872 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -33.976 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: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -717.957480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.957480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.757480 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -186.595 Base-Backbone interact. energy: -0.671 local terms energy: -211.939048 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -652.348628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.348628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.148628 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -158.240 Base-Backbone interact. energy: 1.889 local terms energy: -193.759564 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -29.996 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -625.913013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.913013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.713013 (E_RNA) where: Base-Base interactions energy: -335.848 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.418 local terms energy: -183.447275 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1015.671528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.671528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.671528 (E_RNA) where: Base-Base interactions energy: -606.358 where: short stacking energy: -284.556 Base-Backbone interact. energy: -1.632 local terms energy: -299.681125 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -89.227 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -992.655009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.655009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.455009 (E_RNA) where: Base-Base interactions energy: -585.982 where: short stacking energy: -292.194 Base-Backbone interact. energy: 1.377 local terms energy: -301.850273 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -84.895 Dist. restrs. and SS energy: -106.200 (S_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: 438 Temperature: 1.000000 Total energy: -982.876317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.876317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.876317 (E_RNA) where: Base-Base interactions energy: -583.690 where: short stacking energy: -285.854 Base-Backbone interact. energy: 1.142 local terms energy: -292.327467 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -86.971 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -954.280896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.280896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.880896 (E_RNA) where: Base-Base interactions energy: -566.393 where: short stacking energy: -272.394 Base-Backbone interact. energy: -0.637 local terms energy: -282.851054 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -86.638 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -844.057740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.057740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.657740 (E_RNA) where: Base-Base interactions energy: -495.636 where: short stacking energy: -220.326 Base-Backbone interact. energy: -0.226 local terms energy: -243.795186 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -800.367239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.367239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.967239 (E_RNA) where: Base-Base interactions energy: -481.560 where: short stacking energy: -194.281 Base-Backbone interact. energy: -1.610 local terms energy: -212.797397 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -36.084 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: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -739.256644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.256644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.056644 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -189.739 Base-Backbone interact. energy: 0.456 local terms energy: -223.805053 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -50.698 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: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -680.868096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.868096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868096 (E_RNA) where: Base-Base interactions energy: -362.294 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.941 local terms energy: -218.632645 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -33.060 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: 438 Temperature: 1.300000 Total energy: -634.971869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.971869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.971869 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -140.236 Base-Backbone interact. energy: -1.238 local terms energy: -179.980785 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -15.626 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -627.189038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.189038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.989038 (E_RNA) where: Base-Base interactions energy: -352.080 where: short stacking energy: -154.925 Base-Backbone interact. energy: 0.633 local terms energy: -169.541752 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -30.141 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1012.355101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.355101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.355101 (E_RNA) where: Base-Base interactions energy: -604.457 where: short stacking energy: -288.865 Base-Backbone interact. energy: 0.726 local terms energy: -300.624049 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -51.895 tors. eta vs tors. theta energy: -82.098 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1008.628130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.628130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.628130 (E_RNA) where: Base-Base interactions energy: -597.626 where: short stacking energy: -289.538 Base-Backbone interact. energy: -1.122 local terms energy: -301.879802 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -87.576 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: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -958.261099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.261099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.261099 (E_RNA) where: Base-Base interactions energy: -578.884 where: short stacking energy: -276.660 Base-Backbone interact. energy: -1.586 local terms energy: -269.790648 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -974.835667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.835667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.435667 (E_RNA) where: Base-Base interactions energy: -579.751 where: short stacking energy: -276.510 Base-Backbone interact. energy: -0.142 local terms energy: -290.542068 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -90.102 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: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -830.416392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.416392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.216392 (E_RNA) where: Base-Base interactions energy: -482.498 where: short stacking energy: -213.668 Base-Backbone interact. energy: -1.076 local terms energy: -240.642422 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -809.927933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.927933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.727933 (E_RNA) where: Base-Base interactions energy: -485.542 where: short stacking energy: -190.359 Base-Backbone interact. energy: -1.895 local terms energy: -216.291175 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -38.638 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -721.788527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.788527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788527 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -171.184 Base-Backbone interact. energy: 3.085 local terms energy: -229.458615 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -35.727 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: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -729.983189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.983189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.783189 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -173.518 Base-Backbone interact. energy: -2.670 local terms energy: -213.505051 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -647.541849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.541849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.941849 (E_RNA) where: Base-Base interactions energy: -351.807 where: short stacking energy: -154.523 Base-Backbone interact. energy: -1.264 local terms energy: -191.870571 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: -102.600 (S_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: 439 Temperature: 1.350000 Total energy: -623.441407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.441407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041407 (E_RNA) where: Base-Base interactions energy: -337.633 where: short stacking energy: -143.074 Base-Backbone interact. energy: -1.097 local terms energy: -180.311500 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -23.794 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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1020.312986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.312986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.312986 (E_RNA) where: Base-Base interactions energy: -609.787 where: short stacking energy: -291.925 Base-Backbone interact. energy: -0.246 local terms energy: -302.280447 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -86.763 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1007.441667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.441667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.241667 (E_RNA) where: Base-Base interactions energy: -603.110 where: short stacking energy: -279.777 Base-Backbone interact. energy: -0.685 local terms energy: -297.446049 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -43.938 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -985.932005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.932005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.532005 (E_RNA) where: Base-Base interactions energy: -582.780 where: short stacking energy: -289.432 Base-Backbone interact. energy: -0.769 local terms energy: -297.983057 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -84.895 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: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -926.512877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.512877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.912877 (E_RNA) where: Base-Base interactions energy: -533.275 where: short stacking energy: -241.788 Base-Backbone interact. energy: -1.538 local terms energy: -289.099593 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -74.395 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -824.094936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.094936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.894936 (E_RNA) where: Base-Base interactions energy: -482.793 where: short stacking energy: -196.682 Base-Backbone interact. energy: 0.592 local terms energy: -235.694189 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -820.008936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.008936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.008936 (E_RNA) where: Base-Base interactions energy: -474.196 where: short stacking energy: -217.828 Base-Backbone interact. energy: 0.059 local terms energy: -237.872331 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -58.106 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -722.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.632550 (E_RNA) where: Base-Base interactions energy: -380.943 where: short stacking energy: -182.652 Base-Backbone interact. energy: -1.405 local terms energy: -232.284594 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -60.052 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.180 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -698.843509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.843509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643509 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -175.485 Base-Backbone interact. energy: -1.510 local terms energy: -203.045578 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -34.601 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -651.412802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.412802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812802 (E_RNA) where: Base-Base interactions energy: -342.865 where: short stacking energy: -146.515 Base-Backbone interact. energy: 0.294 local terms energy: -206.242479 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: -102.600 (S_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: 440 Temperature: 1.350000 Total energy: -635.693826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.693826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.093826 (E_RNA) where: Base-Base interactions energy: -345.256 where: short stacking energy: -150.413 Base-Backbone interact. energy: 2.128 local terms energy: -189.965426 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: -102.600 (S_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: 441 Temperature: 0.900000 Total energy: -1018.069629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.069629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.869629 (E_RNA) where: Base-Base interactions energy: -613.938 where: short stacking energy: -285.226 Base-Backbone interact. energy: -1.673 local terms energy: -296.258362 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -87.275 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -997.265444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.265444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.265444 (E_RNA) where: Base-Base interactions energy: -603.307 where: short stacking energy: -281.286 Base-Backbone interact. energy: -1.016 local terms energy: -284.942253 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -81.569 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -961.738151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.738151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.738151 (E_RNA) where: Base-Base interactions energy: -561.588 where: short stacking energy: -262.243 Base-Backbone interact. energy: 0.029 local terms energy: -292.179593 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -82.449 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: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -960.672151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.672151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.472151 (E_RNA) where: Base-Base interactions energy: -589.181 where: short stacking energy: -258.856 Base-Backbone interact. energy: -1.638 local terms energy: -263.653373 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -83.434 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -806.924818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.924818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.924818 (E_RNA) where: Base-Base interactions energy: -460.958 where: short stacking energy: -204.388 Base-Backbone interact. energy: -1.864 local terms energy: -236.103296 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -48.887 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -825.307220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.307220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.107220 (E_RNA) where: Base-Base interactions energy: -472.716 where: short stacking energy: -213.495 Base-Backbone interact. energy: 2.427 local terms energy: -248.818127 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -63.082 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -724.463720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.463720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.463720 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -184.448 Base-Backbone interact. energy: 0.547 local terms energy: -207.797416 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.894 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -701.321115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.321115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121115 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.108 local terms energy: -208.451553 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -38.007 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -620.721580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.721580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.521580 (E_RNA) where: Base-Base interactions energy: -343.287 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.767 local terms energy: -170.468528 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -12.839 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -592.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.497812 (E_RNA) where: Base-Base interactions energy: -302.097 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.494 local terms energy: -195.907133 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -23.580 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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1024.438028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.438028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.438028 (E_RNA) where: Base-Base interactions energy: -612.411 where: short stacking energy: -292.966 Base-Backbone interact. energy: -0.618 local terms energy: -303.408907 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -82.587 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: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1010.395448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.395448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.395448 (E_RNA) where: Base-Base interactions energy: -595.441 where: short stacking energy: -274.828 Base-Backbone interact. energy: -0.300 local terms energy: -306.654794 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -85.792 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -968.450558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.450558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.450558 (E_RNA) where: Base-Base interactions energy: -567.695 where: short stacking energy: -280.927 Base-Backbone interact. energy: -0.802 local terms energy: -291.952972 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -87.274 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: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -918.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.450243 (E_RNA) where: Base-Base interactions energy: -531.849 where: short stacking energy: -261.549 Base-Backbone interact. energy: 0.060 local terms energy: -278.661805 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -75.168 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -836.210895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.210895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.210895 (E_RNA) where: Base-Base interactions energy: -472.976 where: short stacking energy: -222.603 Base-Backbone interact. energy: -0.707 local terms energy: -254.527701 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -63.300 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -781.833778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.833778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.833778 (E_RNA) where: Base-Base interactions energy: -459.793 where: short stacking energy: -194.781 Base-Backbone interact. energy: 2.747 local terms energy: -216.787983 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -45.042 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -738.363968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.363968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.963968 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -189.964 Base-Backbone interact. energy: -1.865 local terms energy: -221.103567 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -38.888 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: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -724.780605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.780605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.380605 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -188.863 Base-Backbone interact. energy: -1.523 local terms energy: -232.020147 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -621.903203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.903203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503203 (E_RNA) where: Base-Base interactions energy: -346.358 where: short stacking energy: -139.038 Base-Backbone interact. energy: -2.539 local terms energy: -168.606221 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: -104.400 (S_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: 442 Temperature: 1.350000 Total energy: -611.264054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.264054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.264054 (E_RNA) where: Base-Base interactions energy: -311.765 where: short stacking energy: -122.939 Base-Backbone interact. energy: 3.039 local terms energy: -194.537217 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -14.670 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1018.754492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.754492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.554492 (E_RNA) where: Base-Base interactions energy: -607.934 where: short stacking energy: -292.881 Base-Backbone interact. energy: -0.407 local terms energy: -304.213474 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -90.057 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -999.615617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.615617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.615617 (E_RNA) where: Base-Base interactions energy: -587.200 where: short stacking energy: -294.068 Base-Backbone interact. energy: -0.417 local terms energy: -303.998228 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -89.839 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -985.650924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.650924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.650924 (E_RNA) where: Base-Base interactions energy: -601.440 where: short stacking energy: -289.817 Base-Backbone interact. energy: 0.037 local terms energy: -276.247575 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -78.816 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -928.473629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.473629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.473629 (E_RNA) where: Base-Base interactions energy: -541.287 where: short stacking energy: -253.829 Base-Backbone interact. energy: 2.561 local terms energy: -281.747109 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -75.884 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -850.509144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.509144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.509144 (E_RNA) where: Base-Base interactions energy: -487.862 where: short stacking energy: -231.621 Base-Backbone interact. energy: -0.585 local terms energy: -254.062129 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -61.389 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -814.376530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.376530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.376530 (E_RNA) where: Base-Base interactions energy: -470.539 where: short stacking energy: -200.534 Base-Backbone interact. energy: 7.888 local terms energy: -243.724868 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -39.673 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -724.990109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.990109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.990109 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -174.709 Base-Backbone interact. energy: 3.698 local terms energy: -208.122705 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: -108.000 (S_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: 443 Temperature: 1.250000 Total energy: -719.570613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.570613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.370613 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -183.766 Base-Backbone interact. energy: -2.191 local terms energy: -217.908624 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -639.443556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.443556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.443556 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -143.577 Base-Backbone interact. energy: -2.003 local terms energy: -178.107546 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -17.785 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -648.127585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.127585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.927585 (E_RNA) where: Base-Base interactions energy: -335.413 where: short stacking energy: -152.089 Base-Backbone interact. energy: -2.201 local terms energy: -204.313142 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1032.524383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.524383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.524383 (E_RNA) where: Base-Base interactions energy: -612.907 where: short stacking energy: -290.562 Base-Backbone interact. energy: 0.228 local terms energy: -311.845617 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -91.429 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1004.343094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.343094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.343094 (E_RNA) where: Base-Base interactions energy: -593.891 where: short stacking energy: -289.338 Base-Backbone interact. energy: -0.423 local terms energy: -302.028424 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -87.179 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -979.275414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.275414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.275414 (E_RNA) where: Base-Base interactions energy: -588.974 where: short stacking energy: -269.038 Base-Backbone interact. energy: -0.599 local terms energy: -281.702534 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -79.464 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -939.221452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.221452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.821452 (E_RNA) where: Base-Base interactions energy: -554.111 where: short stacking energy: -266.851 Base-Backbone interact. energy: -1.041 local terms energy: -279.669494 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -81.985 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -825.934768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.934768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.934768 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -211.010 Base-Backbone interact. energy: 0.612 local terms energy: -228.453017 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -51.993 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -823.286196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.286196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.886196 (E_RNA) where: Base-Base interactions energy: -476.877 where: short stacking energy: -208.497 Base-Backbone interact. energy: -0.800 local terms energy: -241.209124 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -58.932 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: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -762.548631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.548631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.548631 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.287 local terms energy: -231.308182 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -52.512 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -714.698841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.698841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298841 (E_RNA) where: Base-Base interactions energy: -374.162 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.626 local terms energy: -235.510753 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -47.415 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -637.428215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.428215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.028215 (E_RNA) where: Base-Base interactions energy: -342.714 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.162 local terms energy: -190.152296 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: -104.400 (S_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: 444 Temperature: 1.350000 Total energy: -602.839656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.839656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.239656 (E_RNA) where: Base-Base interactions energy: -328.417 where: short stacking energy: -128.214 Base-Backbone interact. energy: -0.943 local terms energy: -170.879786 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1019.911415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.911415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.911415 (E_RNA) where: Base-Base interactions energy: -611.701 where: short stacking energy: -294.580 Base-Backbone interact. energy: -1.952 local terms energy: -298.258141 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -83.408 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1009.907337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.907337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.907337 (E_RNA) where: Base-Base interactions energy: -594.235 where: short stacking energy: -288.333 Base-Backbone interact. energy: 0.057 local terms energy: -307.729364 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -92.099 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -958.961443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.961443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.761443 (E_RNA) where: Base-Base interactions energy: -579.246 where: short stacking energy: -263.665 Base-Backbone interact. energy: -1.281 local terms energy: -272.234797 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -76.087 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -957.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.865973 (E_RNA) where: Base-Base interactions energy: -562.363 where: short stacking energy: -278.444 Base-Backbone interact. energy: -0.410 local terms energy: -287.093497 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -82.967 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: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -848.459597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.459597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.259597 (E_RNA) where: Base-Base interactions energy: -501.572 where: short stacking energy: -213.290 Base-Backbone interact. energy: -0.879 local terms energy: -239.808664 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -42.571 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -851.353407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.353407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.753407 (E_RNA) where: Base-Base interactions energy: -503.459 where: short stacking energy: -224.718 Base-Backbone interact. energy: -1.522 local terms energy: -243.771721 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -61.514 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: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -735.641545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.641545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.641545 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -200.383 Base-Backbone interact. energy: 2.267 local terms energy: -215.668327 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -31.517 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -684.184595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.184595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784595 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.194 local terms energy: -214.794507 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -30.768 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -617.001826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.001826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.401826 (E_RNA) where: Base-Base interactions energy: -336.854 where: short stacking energy: -145.277 Base-Backbone interact. energy: 0.304 local terms energy: -177.851317 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -634.085790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.085790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.285790 (E_RNA) where: Base-Base interactions energy: -324.614 where: short stacking energy: -142.891 Base-Backbone interact. energy: -1.125 local terms energy: -207.546403 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -23.803 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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1025.959627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.959627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.959627 (E_RNA) where: Base-Base interactions energy: -618.878 where: short stacking energy: -287.395 Base-Backbone interact. energy: -1.862 local terms energy: -297.219641 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -85.424 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -995.795653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.795653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.795653 (E_RNA) where: Base-Base interactions energy: -590.984 where: short stacking energy: -280.092 Base-Backbone interact. energy: 1.817 local terms energy: -298.629505 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -82.527 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: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -959.348042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.348042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.148042 (E_RNA) where: Base-Base interactions energy: -571.209 where: short stacking energy: -281.514 Base-Backbone interact. energy: -0.753 local terms energy: -290.185662 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -81.282 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -959.792011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.792011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.792011 (E_RNA) where: Base-Base interactions energy: -574.728 where: short stacking energy: -268.558 Base-Backbone interact. energy: -1.542 local terms energy: -275.521898 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -829.058813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.058813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.058813 (E_RNA) where: Base-Base interactions energy: -480.031 where: short stacking energy: -199.435 Base-Backbone interact. energy: -1.518 local terms energy: -239.509887 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -46.110 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -828.926580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.926580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.526580 (E_RNA) where: Base-Base interactions energy: -469.239 where: short stacking energy: -219.791 Base-Backbone interact. energy: 2.701 local terms energy: -257.988602 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -60.143 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: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -733.077316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.077316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.277316 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -196.909 Base-Backbone interact. energy: 2.758 local terms energy: -242.722526 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -52.104 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -658.211787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.211787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811787 (E_RNA) where: Base-Base interactions energy: -360.660 where: short stacking energy: -161.384 Base-Backbone interact. energy: 0.659 local terms energy: -193.811503 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -23.154 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -641.856969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.856969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656969 (E_RNA) where: Base-Base interactions energy: -327.124 where: short stacking energy: -150.126 Base-Backbone interact. energy: 2.221 local terms energy: -210.754030 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -42.745 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -635.493575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.493575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.893575 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.556 local terms energy: -200.708084 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1013.173243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.173243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.173243 (E_RNA) where: Base-Base interactions energy: -602.724 where: short stacking energy: -290.822 Base-Backbone interact. energy: 2.266 local terms energy: -304.715802 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -83.957 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: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -992.484114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.484114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.284114 (E_RNA) where: Base-Base interactions energy: -587.600 where: short stacking energy: -271.674 Base-Backbone interact. energy: -0.551 local terms energy: -298.133673 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -66.149 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -82.314 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -956.097163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.097163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.097163 (E_RNA) where: Base-Base interactions energy: -564.680 where: short stacking energy: -264.693 Base-Backbone interact. energy: -0.592 local terms energy: -282.824775 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -82.728 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -969.676752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.676752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.076752 (E_RNA) where: Base-Base interactions energy: -575.474 where: short stacking energy: -265.193 Base-Backbone interact. energy: -1.224 local terms energy: -290.378681 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -79.310 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -840.842174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.842174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.442174 (E_RNA) where: Base-Base interactions energy: -482.936 where: short stacking energy: -204.434 Base-Backbone interact. energy: -2.490 local terms energy: -251.016865 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -54.216 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: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -835.430941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.430941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.430941 (E_RNA) where: Base-Base interactions energy: -483.141 where: short stacking energy: -222.959 Base-Backbone interact. energy: -0.365 local terms energy: -243.925236 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: -108.000 (S_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: 447 Temperature: 1.200000 Total energy: -733.957597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.957597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.157597 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -187.519 Base-Backbone interact. energy: -0.065 local terms energy: -221.241127 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -51.281 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -707.207705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.207705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407705 (E_RNA) where: Base-Base interactions energy: -382.215 where: short stacking energy: -187.154 Base-Backbone interact. energy: -0.256 local terms energy: -223.936667 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -42.500 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -658.897335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.897335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697335 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -160.669 Base-Backbone interact. energy: 3.287 local terms energy: -182.507227 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -37.524 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -636.237704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.237704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.837704 (E_RNA) where: Base-Base interactions energy: -352.013 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.676 local terms energy: -179.148155 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -28.135 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1011.471831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.471831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.471831 (E_RNA) where: Base-Base interactions energy: -592.620 where: short stacking energy: -285.801 Base-Backbone interact. energy: 0.541 local terms energy: -311.392627 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -63.488 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -85.577 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: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1005.752398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.752398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.752398 (E_RNA) where: Base-Base interactions energy: -607.124 where: short stacking energy: -285.801 Base-Backbone interact. energy: -1.064 local terms energy: -289.564109 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -83.734 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -949.282443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.282443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.682443 (E_RNA) where: Base-Base interactions energy: -563.889 where: short stacking energy: -277.041 Base-Backbone interact. energy: 2.463 local terms energy: -285.256306 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -954.799248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.799248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.599248 (E_RNA) where: Base-Base interactions energy: -567.135 where: short stacking energy: -261.418 Base-Backbone interact. energy: -0.738 local terms energy: -280.726010 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -852.609666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.609666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.009666 (E_RNA) where: Base-Base interactions energy: -489.870 where: short stacking energy: -215.840 Base-Backbone interact. energy: 5.615 local terms energy: -265.754239 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -843.638174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.638174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.638174 (E_RNA) where: Base-Base interactions energy: -493.555 where: short stacking energy: -225.848 Base-Backbone interact. energy: -0.737 local terms energy: -241.345268 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -61.364 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -737.435030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.435030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.235030 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -196.556 Base-Backbone interact. energy: 2.612 local terms energy: -228.926763 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -59.254 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -693.365861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.365861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365862 (E_RNA) where: Base-Base interactions energy: -360.321 where: short stacking energy: -159.660 Base-Backbone interact. energy: 0.042 local terms energy: -225.086613 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -35.430 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -684.008225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.008225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608225 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -170.631 Base-Backbone interact. energy: -1.253 local terms energy: -195.652852 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -33.225 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -654.043170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843170 (E_RNA) where: Base-Base interactions energy: -364.744 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.673 local terms energy: -182.425955 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1019.362838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.362838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.362838 (E_RNA) where: Base-Base interactions energy: -591.612 where: short stacking energy: -283.103 Base-Backbone interact. energy: -1.117 local terms energy: -318.633616 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -84.874 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1004.568982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.568982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.568982 (E_RNA) where: Base-Base interactions energy: -598.635 where: short stacking energy: -276.841 Base-Backbone interact. energy: -1.308 local terms energy: -296.626039 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -63.107 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -82.950 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -961.511480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.511480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.511480 (E_RNA) where: Base-Base interactions energy: -567.841 where: short stacking energy: -271.819 Base-Backbone interact. energy: -0.971 local terms energy: -284.698644 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -77.485 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -966.651478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.651478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.651478 (E_RNA) where: Base-Base interactions energy: -577.513 where: short stacking energy: -269.583 Base-Backbone interact. energy: 2.702 local terms energy: -283.840532 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -83.297 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -851.397289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.397289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.397289 (E_RNA) where: Base-Base interactions energy: -495.772 where: short stacking energy: -204.448 Base-Backbone interact. energy: 0.563 local terms energy: -248.187443 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -47.124 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -827.653767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.653767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.653767 (E_RNA) where: Base-Base interactions energy: -487.513 where: short stacking energy: -221.601 Base-Backbone interact. energy: 0.126 local terms energy: -232.266248 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -37.285 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -753.625373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.625373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.425373 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -203.845 Base-Backbone interact. energy: 1.501 local terms energy: -220.925983 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -720.908552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.908552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908552 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -179.998 Base-Backbone interact. energy: -0.482 local terms energy: -227.283932 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.469 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -678.633890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.633890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233890 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -162.463 Base-Backbone interact. energy: 1.108 local terms energy: -201.252005 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -24.318 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -673.184367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.184367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984367 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.004 local terms energy: -203.207093 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -35.408 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: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1029.836117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.836117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.636117 (E_RNA) where: Base-Base interactions energy: -613.527 where: short stacking energy: -292.876 Base-Backbone interact. energy: -1.690 local terms energy: -308.418435 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -87.448 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1008.183586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.183586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.183586 (E_RNA) where: Base-Base interactions energy: -594.241 where: short stacking energy: -270.793 Base-Backbone interact. energy: -0.812 local terms energy: -305.130302 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -91.743 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -963.354850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.354850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.354850 (E_RNA) where: Base-Base interactions energy: -562.436 where: short stacking energy: -284.791 Base-Backbone interact. energy: 0.061 local terms energy: -292.980666 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -84.485 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -952.425396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.425396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.225396 (E_RNA) where: Base-Base interactions energy: -564.964 where: short stacking energy: -253.361 Base-Backbone interact. energy: -1.012 local terms energy: -280.248612 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -77.692 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -833.064793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.064793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.664793 (E_RNA) where: Base-Base interactions energy: -492.758 where: short stacking energy: -199.291 Base-Backbone interact. energy: -1.929 local terms energy: -233.978278 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -44.269 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -862.484396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.484396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.484396 (E_RNA) where: Base-Base interactions energy: -486.644 where: short stacking energy: -220.069 Base-Backbone interact. energy: 0.784 local terms energy: -268.623696 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -65.115 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: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -733.709439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.709439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.709439 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -197.913 Base-Backbone interact. energy: -0.332 local terms energy: -224.094373 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.864 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -741.367835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.367835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.967835 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -198.159 Base-Backbone interact. energy: 0.101 local terms energy: -211.502827 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: -104.400 (S_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: 450 Temperature: 1.300000 Total energy: -647.441367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.441367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041367 (E_RNA) where: Base-Base interactions energy: -346.257 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.704 local terms energy: -196.080541 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -624.342204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.342204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.142204 (E_RNA) where: Base-Base interactions energy: -348.951 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.194 local terms energy: -168.997552 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -26.323 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1024.311637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.311637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.311637 (E_RNA) where: Base-Base interactions energy: -611.764 where: short stacking energy: -283.584 Base-Backbone interact. energy: -2.924 local terms energy: -301.624296 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -90.937 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -990.917075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.917075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.917075 (E_RNA) where: Base-Base interactions energy: -577.509 where: short stacking energy: -270.086 Base-Backbone interact. energy: -0.254 local terms energy: -305.154493 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -79.220 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: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -970.309365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.309365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.309365 (E_RNA) where: Base-Base interactions energy: -571.489 where: short stacking energy: -268.914 Base-Backbone interact. energy: -1.150 local terms energy: -289.670430 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -82.250 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -948.796583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.796583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.796583 (E_RNA) where: Base-Base interactions energy: -564.568 where: short stacking energy: -269.021 Base-Backbone interact. energy: -1.969 local terms energy: -274.259485 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -82.173 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: 451 Temperature: 1.100000 Total energy: -830.623679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.623679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.223679 (E_RNA) where: Base-Base interactions energy: -486.712 where: short stacking energy: -198.189 Base-Backbone interact. energy: -1.494 local terms energy: -238.017701 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -843.907570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.907570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.907570 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -211.290 Base-Backbone interact. energy: 1.755 local terms energy: -248.498120 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -58.652 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -700.205118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.205118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605118 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -184.656 Base-Backbone interact. energy: 0.660 local terms energy: -206.980446 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -24.668 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -744.538825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.538825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.738825 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -189.169 Base-Backbone interact. energy: -1.238 local terms energy: -251.498810 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -54.182 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -657.484242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.484242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284242 (E_RNA) where: Base-Base interactions energy: -334.192 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.902 local terms energy: -216.189337 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -29.971 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -637.647573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.647573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.447573 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -130.256 Base-Backbone interact. energy: -1.910 local terms energy: -195.186906 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: -106.200 (S_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: 452 Temperature: 0.900000 Total energy: -1005.956774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.956774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.556774 (E_RNA) where: Base-Base interactions energy: -601.495 where: short stacking energy: -281.697 Base-Backbone interact. energy: 0.353 local terms energy: -300.415538 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -85.748 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: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -990.812158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.812158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.812158 (E_RNA) where: Base-Base interactions energy: -602.413 where: short stacking energy: -287.309 Base-Backbone interact. energy: -0.387 local terms energy: -280.011276 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -82.031 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -965.794246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.794246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.794246 (E_RNA) where: Base-Base interactions energy: -583.481 where: short stacking energy: -291.578 Base-Backbone interact. energy: -0.734 local terms energy: -273.579021 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -83.665 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -959.955702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.955702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.955702 (E_RNA) where: Base-Base interactions energy: -578.999 where: short stacking energy: -265.734 Base-Backbone interact. energy: -0.696 local terms energy: -272.260337 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -38.197 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: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -864.254831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.254831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.254831 (E_RNA) where: Base-Base interactions energy: -500.376 where: short stacking energy: -213.767 Base-Backbone interact. energy: -0.333 local terms energy: -255.546342 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -63.015 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -814.725649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.725649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.525649 (E_RNA) where: Base-Base interactions energy: -483.237 where: short stacking energy: -222.103 Base-Backbone interact. energy: 0.587 local terms energy: -225.875551 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -780.544866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.544866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.344866 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -209.475 Base-Backbone interact. energy: 0.032 local terms energy: -242.569627 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -50.144 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -681.723896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.723896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523897 (E_RNA) where: Base-Base interactions energy: -374.719 where: short stacking energy: -178.850 Base-Backbone interact. energy: 4.202 local terms energy: -205.007255 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -649.820142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.820142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.820142 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -156.479 Base-Backbone interact. energy: 0.279 local terms energy: -190.910403 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -33.654 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -647.278603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.278603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.878603 (E_RNA) where: Base-Base interactions energy: -356.948 where: short stacking energy: -160.246 Base-Backbone interact. energy: 0.566 local terms energy: -186.496017 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -28.592 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1029.874625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.874625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.874625 (E_RNA) where: Base-Base interactions energy: -611.323 where: short stacking energy: -298.186 Base-Backbone interact. energy: 0.067 local terms energy: -310.618644 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -90.174 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1001.925778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.925778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.125778 (E_RNA) where: Base-Base interactions energy: -607.720 where: short stacking energy: -293.217 Base-Backbone interact. energy: -1.608 local terms energy: -291.798571 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -89.288 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -970.802764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.802764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.602764 (E_RNA) where: Base-Base interactions energy: -569.713 where: short stacking energy: -261.842 Base-Backbone interact. energy: -0.755 local terms energy: -294.134260 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -82.279 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -964.060239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.060239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.660239 (E_RNA) where: Base-Base interactions energy: -572.263 where: short stacking energy: -272.549 Base-Backbone interact. energy: -1.078 local terms energy: -286.318692 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -87.287 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -833.571549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.571549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.571549 (E_RNA) where: Base-Base interactions energy: -477.242 where: short stacking energy: -221.037 Base-Backbone interact. energy: -0.060 local terms energy: -248.269852 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -51.884 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: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -795.310141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.310141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.910141 (E_RNA) where: Base-Base interactions energy: -490.600 where: short stacking energy: -208.582 Base-Backbone interact. energy: -0.837 local terms energy: -199.472886 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: -104.400 (S_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: 453 Temperature: 1.200000 Total energy: -785.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.368737 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -194.138 Base-Backbone interact. energy: -1.238 local terms energy: -243.694315 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -43.604 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -685.004247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.004247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804247 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.921 local terms energy: -211.024718 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -688.156932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.156932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956932 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.882 local terms energy: -197.185752 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -41.046 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -652.251269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.251269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251269 (E_RNA) where: Base-Base interactions energy: -361.366 where: short stacking energy: -135.082 Base-Backbone interact. energy: 0.384 local terms energy: -183.268627 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -32.928 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1025.904575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.904575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.704575 (E_RNA) where: Base-Base interactions energy: -601.761 where: short stacking energy: -299.651 Base-Backbone interact. energy: -0.718 local terms energy: -317.225567 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -91.505 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: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -989.837083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.837083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.837083 (E_RNA) where: Base-Base interactions energy: -587.416 where: short stacking energy: -277.940 Base-Backbone interact. energy: -1.098 local terms energy: -293.322999 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -79.274 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -967.965944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.965944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.965944 (E_RNA) where: Base-Base interactions energy: -588.469 where: short stacking energy: -272.217 Base-Backbone interact. energy: -1.607 local terms energy: -269.889684 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -35.359 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: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -948.073466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.073466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.873466 (E_RNA) where: Base-Base interactions energy: -560.511 where: short stacking energy: -264.607 Base-Backbone interact. energy: -0.530 local terms energy: -280.832881 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -85.095 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: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -850.230336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.230336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.030336 (E_RNA) where: Base-Base interactions energy: -504.814 where: short stacking energy: -230.893 Base-Backbone interact. energy: 0.053 local terms energy: -239.268802 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -62.681 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -804.466070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.466070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.466070 (E_RNA) where: Base-Base interactions energy: -468.875 where: short stacking energy: -191.123 Base-Backbone interact. energy: -2.221 local terms energy: -225.370180 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -37.780 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -759.724726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.724726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.524726 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -200.194 Base-Backbone interact. energy: 1.420 local terms energy: -239.745274 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -62.054 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -652.268344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.268344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068344 (E_RNA) where: Base-Base interactions energy: -338.569 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.733 local terms energy: -206.766546 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -29.523 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -678.353748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.353748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953748 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.899 local terms energy: -197.609202 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: -104.400 (S_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: 454 Temperature: 1.350000 Total energy: -657.105600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.105600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505600 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -169.151 Base-Backbone interact. energy: 0.845 local terms energy: -187.407324 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -40.634 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1017.060719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.060719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.860719 (E_RNA) where: Base-Base interactions energy: -598.417 where: short stacking energy: -296.343 Base-Backbone interact. energy: -0.304 local terms energy: -312.139879 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -90.578 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1004.411270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.411270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.211270 (E_RNA) where: Base-Base interactions energy: -598.317 where: short stacking energy: -289.858 Base-Backbone interact. energy: 1.862 local terms energy: -301.756295 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -84.359 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -970.592538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.592538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.592538 (E_RNA) where: Base-Base interactions energy: -581.677 where: short stacking energy: -266.615 Base-Backbone interact. energy: -1.122 local terms energy: -279.793239 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -81.308 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -962.756557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.756557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.756557 (E_RNA) where: Base-Base interactions energy: -573.250 where: short stacking energy: -260.702 Base-Backbone interact. energy: -0.836 local terms energy: -280.671186 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -42.505 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -846.015832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.015832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.015832 (E_RNA) where: Base-Base interactions energy: -484.110 where: short stacking energy: -219.574 Base-Backbone interact. energy: 2.151 local terms energy: -256.056541 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -59.379 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: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -833.507630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.507630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.307630 (E_RNA) where: Base-Base interactions energy: -496.326 where: short stacking energy: -211.199 Base-Backbone interact. energy: 0.010 local terms energy: -230.992448 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -731.890322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.890322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.690322 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -196.659 Base-Backbone interact. energy: 1.999 local terms energy: -210.368607 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -40.047 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: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -683.805338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.805338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605338 (E_RNA) where: Base-Base interactions energy: -380.924 where: short stacking energy: -149.156 Base-Backbone interact. energy: -1.066 local terms energy: -195.614758 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -23.847 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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -632.708388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.708388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.108388 (E_RNA) where: Base-Base interactions energy: -337.523 where: short stacking energy: -139.716 Base-Backbone interact. energy: 0.510 local terms energy: -193.095488 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: -102.600 (S_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: 455 Temperature: 1.350000 Total energy: -632.025386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.025386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625386 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -151.874 Base-Backbone interact. energy: 1.296 local terms energy: -185.832346 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -27.192 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1015.316814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.316814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.316814 (E_RNA) where: Base-Base interactions energy: -609.676 where: short stacking energy: -297.074 Base-Backbone interact. energy: 1.950 local terms energy: -299.591272 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -83.569 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: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -994.057843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.057843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.057843 (E_RNA) where: Base-Base interactions energy: -596.512 where: short stacking energy: -288.957 Base-Backbone interact. energy: -1.186 local terms energy: -288.359220 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -84.801 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -984.179219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.179219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.979219 (E_RNA) where: Base-Base interactions energy: -583.901 where: short stacking energy: -274.090 Base-Backbone interact. energy: -1.582 local terms energy: -292.496416 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -85.647 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: 456 Temperature: 1.050000 Total energy: -957.925032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.925032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.725032 (E_RNA) where: Base-Base interactions energy: -569.654 where: short stacking energy: -271.008 Base-Backbone interact. energy: 1.167 local terms energy: -283.238016 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -82.140 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: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -843.314031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.314031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.314031 (E_RNA) where: Base-Base interactions energy: -492.326 where: short stacking energy: -232.300 Base-Backbone interact. energy: -0.015 local terms energy: -242.972904 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -56.233 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -834.079594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.079594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.879594 (E_RNA) where: Base-Base interactions energy: -502.529 where: short stacking energy: -216.868 Base-Backbone interact. energy: -0.623 local terms energy: -224.727379 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -53.454 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: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -720.118674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.118674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.118674 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -183.053 Base-Backbone interact. energy: 0.511 local terms energy: -207.293283 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -38.267 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -744.076146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.076146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.876146 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -187.532 Base-Backbone interact. energy: 1.845 local terms energy: -230.049039 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: -106.200 (S_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: 456 Temperature: 1.300000 Total energy: -643.496758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.496758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496758 (E_RNA) where: Base-Base interactions energy: -344.177 where: short stacking energy: -161.978 Base-Backbone interact. energy: -1.943 local terms energy: -189.376115 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -24.028 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -670.982884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.982884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982884 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -162.331 Base-Backbone interact. energy: 2.098 local terms energy: -202.652383 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -40.475 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1001.540573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.540573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.540573 (E_RNA) where: Base-Base interactions energy: -587.713 where: short stacking energy: -278.106 Base-Backbone interact. energy: -1.870 local terms energy: -303.957592 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -84.102 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: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -981.090418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.090418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.090418 (E_RNA) where: Base-Base interactions energy: -572.647 where: short stacking energy: -274.114 Base-Backbone interact. energy: -0.231 local terms energy: -300.212055 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -952.094822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.094822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.094822 (E_RNA) where: Base-Base interactions energy: -560.352 where: short stacking energy: -263.391 Base-Backbone interact. energy: -1.209 local terms energy: -282.533677 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -82.612 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -961.159405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.159405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.959405 (E_RNA) where: Base-Base interactions energy: -568.764 where: short stacking energy: -263.562 Base-Backbone interact. energy: -0.780 local terms energy: -285.415375 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -88.007 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -872.427782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.427782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.227782 (E_RNA) where: Base-Base interactions energy: -522.882 where: short stacking energy: -245.280 Base-Backbone interact. energy: -2.336 local terms energy: -241.009403 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -61.399 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -839.469342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.469342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.469342 (E_RNA) where: Base-Base interactions energy: -500.502 where: short stacking energy: -222.019 Base-Backbone interact. energy: -1.213 local terms energy: -229.754084 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -59.612 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -694.123836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.123836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723836 (E_RNA) where: Base-Base interactions energy: -368.140 where: short stacking energy: -159.392 Base-Backbone interact. energy: -1.153 local terms energy: -220.431483 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -36.739 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -751.667319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.667319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.467319 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -199.280 Base-Backbone interact. energy: 0.316 local terms energy: -219.010092 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -52.179 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -658.189281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.189281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189281 (E_RNA) where: Base-Base interactions energy: -356.981 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.632 local terms energy: -192.576203 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -33.017 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -649.133196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.133196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933196 (E_RNA) where: Base-Base interactions energy: -344.380 where: short stacking energy: -151.089 Base-Backbone interact. energy: 2.650 local terms energy: -201.203431 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -37.425 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: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -985.501021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.501021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.301021 (E_RNA) where: Base-Base interactions energy: -580.068 where: short stacking energy: -265.752 Base-Backbone interact. energy: -0.542 local terms energy: -298.690500 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -84.190 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1003.987583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.987583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.987583 (E_RNA) where: Base-Base interactions energy: -589.872 where: short stacking energy: -286.739 Base-Backbone interact. energy: -1.931 local terms energy: -304.184641 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -89.323 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -933.110192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.110192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.710192 (E_RNA) where: Base-Base interactions energy: -556.395 where: short stacking energy: -270.955 Base-Backbone interact. energy: -0.306 local terms energy: -272.009597 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -60.139 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -75.165 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -935.113781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.113781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.113781 (E_RNA) where: Base-Base interactions energy: -558.534 where: short stacking energy: -268.994 Base-Backbone interact. energy: -0.421 local terms energy: -268.159066 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -83.642 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -867.603569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.603569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.403569 (E_RNA) where: Base-Base interactions energy: -522.521 where: short stacking energy: -214.891 Base-Backbone interact. energy: -1.166 local terms energy: -237.716881 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -52.497 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -842.736489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.736489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.536489 (E_RNA) where: Base-Base interactions energy: -477.355 where: short stacking energy: -228.454 Base-Backbone interact. energy: -1.792 local terms energy: -257.389726 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -68.706 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -722.621922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.621922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.021922 (E_RNA) where: Base-Base interactions energy: -379.687 where: short stacking energy: -159.829 Base-Backbone interact. energy: 0.155 local terms energy: -240.489149 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -722.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252100 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -191.747 Base-Backbone interact. energy: 1.106 local terms energy: -208.884966 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -641.568325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.568325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.568325 (E_RNA) where: Base-Base interactions energy: -343.611 where: short stacking energy: -138.768 Base-Backbone interact. energy: 0.204 local terms energy: -190.160784 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -20.303 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: 458 Temperature: 1.350000 Total energy: -638.472919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.472919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.872919 (E_RNA) where: Base-Base interactions energy: -356.436 where: short stacking energy: -158.008 Base-Backbone interact. energy: -1.982 local terms energy: -177.455473 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: -102.600 (S_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: 459 Temperature: 0.900000 Total energy: -1012.592975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.592975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.592975 (E_RNA) where: Base-Base interactions energy: -595.163 where: short stacking energy: -280.835 Base-Backbone interact. energy: -1.543 local terms energy: -307.886615 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -85.057 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: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -988.325286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.325286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.325286 (E_RNA) where: Base-Base interactions energy: -586.971 where: short stacking energy: -278.932 Base-Backbone interact. energy: 0.249 local terms energy: -293.602774 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -80.874 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -969.866516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.866516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.466516 (E_RNA) where: Base-Base interactions energy: -570.397 where: short stacking energy: -272.851 Base-Backbone interact. energy: -0.600 local terms energy: -294.469306 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -984.492521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.492521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.492521 (E_RNA) where: Base-Base interactions energy: -583.043 where: short stacking energy: -268.619 Base-Backbone interact. energy: -1.523 local terms energy: -291.926111 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -83.458 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: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -845.634492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.634492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.634492 (E_RNA) where: Base-Base interactions energy: -504.725 where: short stacking energy: -215.497 Base-Backbone interact. energy: 4.820 local terms energy: -237.729718 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -56.611 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -843.808646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.808646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.608646 (E_RNA) where: Base-Base interactions energy: -476.716 where: short stacking energy: -224.162 Base-Backbone interact. energy: -0.407 local terms energy: -260.485518 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -764.935028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.935028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.735028 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -197.620 Base-Backbone interact. energy: -0.997 local terms energy: -225.127890 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -684.393074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.393074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193074 (E_RNA) where: Base-Base interactions energy: -379.763 where: short stacking energy: -163.198 Base-Backbone interact. energy: 0.374 local terms energy: -198.803872 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -36.980 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -670.818540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.818540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618540 (E_RNA) where: Base-Base interactions energy: -360.918 where: short stacking energy: -158.218 Base-Backbone interact. energy: 0.158 local terms energy: -203.858966 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -31.149 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -625.204323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.204323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.404323 (E_RNA) where: Base-Base interactions energy: -335.403 where: short stacking energy: -144.714 Base-Backbone interact. energy: 1.594 local terms energy: -190.594509 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -18.486 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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -990.723437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.723437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.723437 (E_RNA) where: Base-Base interactions energy: -574.988 where: short stacking energy: -268.107 Base-Backbone interact. energy: 0.134 local terms energy: -307.869103 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -85.505 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -985.846928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.846928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.446928 (E_RNA) where: Base-Base interactions energy: -591.123 where: short stacking energy: -289.792 Base-Backbone interact. energy: -0.624 local terms energy: -289.700135 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -84.534 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: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -976.079674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.079674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.079674 (E_RNA) where: Base-Base interactions energy: -586.878 where: short stacking energy: -271.445 Base-Backbone interact. energy: -0.961 local terms energy: -280.239956 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -83.622 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -958.924528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.924528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.924528 (E_RNA) where: Base-Base interactions energy: -569.898 where: short stacking energy: -259.962 Base-Backbone interact. energy: -0.072 local terms energy: -280.954429 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -79.111 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -872.328883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.328883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.328883 (E_RNA) where: Base-Base interactions energy: -493.115 where: short stacking energy: -232.861 Base-Backbone interact. energy: 0.311 local terms energy: -271.525118 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -65.378 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -846.479582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.479582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.079582 (E_RNA) where: Base-Base interactions energy: -499.991 where: short stacking energy: -207.296 Base-Backbone interact. energy: 0.124 local terms energy: -242.212148 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -54.483 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: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -725.049183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.049183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.449183 (E_RNA) where: Base-Base interactions energy: -399.810 where: short stacking energy: -191.416 Base-Backbone interact. energy: 3.056 local terms energy: -225.694570 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -50.328 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -745.422043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.422043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.222043 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -198.872 Base-Backbone interact. energy: -0.642 local terms energy: -212.632534 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.221 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -658.673977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.673977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673977 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.643 local terms energy: -204.280011 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -31.163 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -641.587264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.587264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187264 (E_RNA) where: Base-Base interactions energy: -347.938 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.811 local terms energy: -188.438402 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1022.621404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.621404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.421404 (E_RNA) where: Base-Base interactions energy: -611.486 where: short stacking energy: -309.567 Base-Backbone interact. energy: 0.495 local terms energy: -305.430534 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -88.921 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: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -990.294489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.294489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.094489 (E_RNA) where: Base-Base interactions energy: -597.348 where: short stacking energy: -275.712 Base-Backbone interact. energy: -0.383 local terms energy: -286.363561 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -82.311 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -962.838987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.838987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.838987 (E_RNA) where: Base-Base interactions energy: -561.967 where: short stacking energy: -256.246 Base-Backbone interact. energy: -0.992 local terms energy: -291.880036 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -77.826 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -949.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.550208 (E_RNA) where: Base-Base interactions energy: -564.826 where: short stacking energy: -264.295 Base-Backbone interact. energy: 0.222 local terms energy: -278.945744 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -83.786 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -872.482684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.482684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.882684 (E_RNA) where: Base-Base interactions energy: -516.134 where: short stacking energy: -234.309 Base-Backbone interact. energy: 0.386 local terms energy: -254.134973 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -830.760091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.760091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.560091 (E_RNA) where: Base-Base interactions energy: -487.377 where: short stacking energy: -197.719 Base-Backbone interact. energy: -0.606 local terms energy: -236.577848 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -52.305 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -696.007537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.007537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.807537 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -176.830 Base-Backbone interact. energy: 2.981 local terms energy: -207.983797 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -728.712013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.712013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.312013 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -184.727 Base-Backbone interact. energy: -0.268 local terms energy: -223.415497 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -29.819 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: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -665.369777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.369777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.969777 (E_RNA) where: Base-Base interactions energy: -351.662 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.663 local terms energy: -208.644541 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -31.663 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -689.822905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.822905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422905 (E_RNA) where: Base-Base interactions energy: -397.012 where: short stacking energy: -168.339 Base-Backbone interact. energy: 1.795 local terms energy: -190.206218 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -104.400 (S_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: 462 Temperature: 0.900000 Total energy: -995.415391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.415391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.415391 (E_RNA) where: Base-Base interactions energy: -592.329 where: short stacking energy: -283.812 Base-Backbone interact. energy: 0.599 local terms energy: -295.684750 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -84.803 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -996.626669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.626669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.426669 (E_RNA) where: Base-Base interactions energy: -583.303 where: short stacking energy: -287.194 Base-Backbone interact. energy: -0.800 local terms energy: -306.323573 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -86.734 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -977.307718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.307718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.107718 (E_RNA) where: Base-Base interactions energy: -584.129 where: short stacking energy: -260.042 Base-Backbone interact. energy: 1.842 local terms energy: -288.820645 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -81.339 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -952.941273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.941273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.541273 (E_RNA) where: Base-Base interactions energy: -561.438 where: short stacking energy: -265.743 Base-Backbone interact. energy: -1.522 local terms energy: -285.580992 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -81.151 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -867.620635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.620635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.420635 (E_RNA) where: Base-Base interactions energy: -505.407 where: short stacking energy: -225.248 Base-Backbone interact. energy: 0.511 local terms energy: -256.524384 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -65.746 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -844.743093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.743093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.543093 (E_RNA) where: Base-Base interactions energy: -508.317 where: short stacking energy: -226.734 Base-Backbone interact. energy: -0.948 local terms energy: -229.277871 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -56.461 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: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -767.391855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.391855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.391855 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -190.992 Base-Backbone interact. energy: 5.432 local terms energy: -248.426581 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -52.521 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: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -690.776866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.776866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376866 (E_RNA) where: Base-Base interactions energy: -359.179 where: short stacking energy: -158.261 Base-Backbone interact. energy: -2.054 local terms energy: -225.144026 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -43.365 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -681.207706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.207706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807706 (E_RNA) where: Base-Base interactions energy: -357.086 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.815 local terms energy: -218.906524 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: -104.400 (S_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: 462 Temperature: 1.350000 Total energy: -644.531299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.531299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.531299 (E_RNA) where: Base-Base interactions energy: -353.803 where: short stacking energy: -154.178 Base-Backbone interact. energy: -1.331 local terms energy: -181.397494 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: -108.000 (S_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: 463 Temperature: 0.900000 Total energy: -998.094163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.094163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.894163 (E_RNA) where: Base-Base interactions energy: -580.717 where: short stacking energy: -273.827 Base-Backbone interact. energy: -1.575 local terms energy: -309.601902 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -83.618 Dist. restrs. and SS energy: -106.200 (S_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: 463 Temperature: 0.950000 Total energy: -985.177769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.177769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.177769 (E_RNA) where: Base-Base interactions energy: -578.178 where: short stacking energy: -266.930 Base-Backbone interact. energy: 0.042 local terms energy: -299.041842 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -90.898 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -988.282296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.282296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.882296 (E_RNA) where: Base-Base interactions energy: -596.950 where: short stacking energy: -291.248 Base-Backbone interact. energy: -0.174 local terms energy: -286.758116 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -83.065 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -953.270856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.270856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.070856 (E_RNA) where: Base-Base interactions energy: -573.499 where: short stacking energy: -273.117 Base-Backbone interact. energy: 0.168 local terms energy: -273.739702 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -86.298 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -860.291697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.291697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.691697 (E_RNA) where: Base-Base interactions energy: -504.192 where: short stacking energy: -237.586 Base-Backbone interact. energy: -0.532 local terms energy: -252.968095 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -69.497 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -854.767960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.767960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.567960 (E_RNA) where: Base-Base interactions energy: -502.656 where: short stacking energy: -215.983 Base-Backbone interact. energy: -2.229 local terms energy: -243.683807 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -57.818 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: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -736.100648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.100648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.700648 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -152.580 Base-Backbone interact. energy: 0.244 local terms energy: -246.917228 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: -104.400 (S_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: 463 Temperature: 1.250000 Total energy: -682.632794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.632794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632794 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.872 local terms energy: -215.789087 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -37.165 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: 463 Temperature: 1.300000 Total energy: -689.896999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.896999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896999 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -165.945 Base-Backbone interact. energy: 2.528 local terms energy: -206.530884 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -32.128 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -602.985848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.985848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385848 (E_RNA) where: Base-Base interactions energy: -319.107 where: short stacking energy: -129.356 Base-Backbone interact. energy: -0.790 local terms energy: -180.488051 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -9.784 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1020.483975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.483975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.483975 (E_RNA) where: Base-Base interactions energy: -605.981 where: short stacking energy: -279.742 Base-Backbone interact. energy: 0.801 local terms energy: -307.304603 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -88.523 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -998.378097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.378097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.178097 (E_RNA) where: Base-Base interactions energy: -586.908 where: short stacking energy: -281.525 Base-Backbone interact. energy: -0.648 local terms energy: -304.622768 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -90.052 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -987.332319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.332319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.332319 (E_RNA) where: Base-Base interactions energy: -590.377 where: short stacking energy: -269.985 Base-Backbone interact. energy: -0.633 local terms energy: -288.321963 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -63.539 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -81.922 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: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -961.468036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.468036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.268036 (E_RNA) where: Base-Base interactions energy: -569.219 where: short stacking energy: -283.506 Base-Backbone interact. energy: -0.357 local terms energy: -285.692659 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -82.621 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -846.251252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.251252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.851252 (E_RNA) where: Base-Base interactions energy: -490.514 where: short stacking energy: -213.796 Base-Backbone interact. energy: -0.987 local terms energy: -250.349568 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -853.243397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.243397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.243397 (E_RNA) where: Base-Base interactions energy: -501.560 where: short stacking energy: -233.352 Base-Backbone interact. energy: 5.451 local terms energy: -249.134132 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -62.202 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -709.814232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.814232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.614232 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -193.431 Base-Backbone interact. energy: 0.163 local terms energy: -198.978089 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -715.007467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.007467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007467 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.178 local terms energy: -223.362150 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -44.984 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -694.207192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.207192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007192 (E_RNA) where: Base-Base interactions energy: -382.021 where: short stacking energy: -177.027 Base-Backbone interact. energy: -2.202 local terms energy: -203.784646 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -40.056 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -619.118348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.118348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.518348 (E_RNA) where: Base-Base interactions energy: -332.739 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.313 local terms energy: -183.467012 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: -102.600 (S_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: 465 Temperature: 0.900000 Total energy: -1011.644029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.644029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.444029 (E_RNA) where: Base-Base interactions energy: -604.537 where: short stacking energy: -285.194 Base-Backbone interact. energy: -1.451 local terms energy: -299.456563 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -89.568 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -989.985737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.985737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.985737 (E_RNA) where: Base-Base interactions energy: -593.264 where: short stacking energy: -283.540 Base-Backbone interact. energy: 0.606 local terms energy: -289.327050 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -83.386 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: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -964.816430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.816430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.616430 (E_RNA) where: Base-Base interactions energy: -565.119 where: short stacking energy: -263.987 Base-Backbone interact. energy: -0.820 local terms energy: -292.677817 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -37.575 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -933.447380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.447380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.447380 (E_RNA) where: Base-Base interactions energy: -536.029 where: short stacking energy: -258.915 Base-Backbone interact. energy: -0.703 local terms energy: -288.715447 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -82.019 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -839.817842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.817842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.417842 (E_RNA) where: Base-Base interactions energy: -493.969 where: short stacking energy: -197.290 Base-Backbone interact. energy: -2.441 local terms energy: -239.008299 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -48.155 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -851.920691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.920691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.520691 (E_RNA) where: Base-Base interactions energy: -495.086 where: short stacking energy: -232.970 Base-Backbone interact. energy: -0.127 local terms energy: -252.307802 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -707.323101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.323101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.723101 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -176.614 Base-Backbone interact. energy: 2.465 local terms energy: -210.253335 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -737.784555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.784555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.384555 (E_RNA) where: Base-Base interactions energy: -407.134 where: short stacking energy: -182.212 Base-Backbone interact. energy: -0.976 local terms energy: -225.274993 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -44.819 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: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -681.325554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.325554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325554 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -168.054 Base-Backbone interact. energy: -3.114 local terms energy: -197.666788 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -35.395 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -597.999326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.999326 (E_RNA) where: Base-Base interactions energy: -318.521 where: short stacking energy: -126.395 Base-Backbone interact. energy: -1.559 local terms energy: -169.918892 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -18.548 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1006.496663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.496663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.496663 (E_RNA) where: Base-Base interactions energy: -584.310 where: short stacking energy: -275.747 Base-Backbone interact. energy: -0.799 local terms energy: -313.386836 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -90.687 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -997.446788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.446788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.446788 (E_RNA) where: Base-Base interactions energy: -594.692 where: short stacking energy: -279.536 Base-Backbone interact. energy: -1.203 local terms energy: -293.551826 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -77.572 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: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -960.461848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.461848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.261848 (E_RNA) where: Base-Base interactions energy: -573.519 where: short stacking energy: -281.071 Base-Backbone interact. energy: -0.628 local terms energy: -280.114779 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -80.808 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -966.687323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.687323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.687323 (E_RNA) where: Base-Base interactions energy: -570.772 where: short stacking energy: -254.794 Base-Backbone interact. energy: -2.201 local terms energy: -285.714437 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -63.904 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -74.345 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: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -857.337315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.337315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.937315 (E_RNA) where: Base-Base interactions energy: -505.615 where: short stacking energy: -240.632 Base-Backbone interact. energy: -0.359 local terms energy: -246.964119 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -57.329 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -810.464044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.464044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.264044 (E_RNA) where: Base-Base interactions energy: -471.030 where: short stacking energy: -188.533 Base-Backbone interact. energy: 3.972 local terms energy: -237.206134 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -42.364 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: 466 Temperature: 1.200000 Total energy: -766.530897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.530897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.930897 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -180.791 Base-Backbone interact. energy: -1.965 local terms energy: -237.039231 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -45.396 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -711.997995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.997995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.797995 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -178.663 Base-Backbone interact. energy: -0.755 local terms energy: -224.430545 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: -106.200 (S_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: 466 Temperature: 1.300000 Total energy: -693.165314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.165314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965314 (E_RNA) where: Base-Base interactions energy: -385.644 where: short stacking energy: -178.340 Base-Backbone interact. energy: 0.391 local terms energy: -201.712746 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: -106.200 (S_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: 466 Temperature: 1.350000 Total energy: -621.588364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.588364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.188364 (E_RNA) where: Base-Base interactions energy: -350.081 where: short stacking energy: -137.847 Base-Backbone interact. energy: -3.295 local terms energy: -163.813117 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: -104.400 (S_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: 467 Temperature: 0.900000 Total energy: -1017.217277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.217277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.217277 (E_RNA) where: Base-Base interactions energy: -608.077 where: short stacking energy: -288.165 Base-Backbone interact. energy: -0.875 local terms energy: -300.265929 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -84.606 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: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -986.064224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.064224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.064224 (E_RNA) where: Base-Base interactions energy: -589.534 where: short stacking energy: -277.724 Base-Backbone interact. energy: 3.262 local terms energy: -291.791904 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -84.493 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -948.363383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.363383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.163383 (E_RNA) where: Base-Base interactions energy: -549.940 where: short stacking energy: -262.250 Base-Backbone interact. energy: -0.642 local terms energy: -291.581754 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -76.669 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -957.049903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.049903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.049903 (E_RNA) where: Base-Base interactions energy: -571.018 where: short stacking energy: -258.077 Base-Backbone interact. energy: -1.824 local terms energy: -276.207397 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -74.632 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -859.248796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.248796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.048796 (E_RNA) where: Base-Base interactions energy: -502.561 where: short stacking energy: -222.660 Base-Backbone interact. energy: -1.046 local terms energy: -249.441754 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -64.382 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: 467 Temperature: 1.150000 Total energy: -834.450374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.450374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.450374 (E_RNA) where: Base-Base interactions energy: -497.988 where: short stacking energy: -210.615 Base-Backbone interact. energy: 4.905 local terms energy: -233.367937 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -53.886 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: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -754.114128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.914128 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -205.781 Base-Backbone interact. energy: -2.669 local terms energy: -221.628151 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -43.767 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -727.275955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.275955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.275955 (E_RNA) where: Base-Base interactions energy: -384.485 where: short stacking energy: -189.343 Base-Backbone interact. energy: -0.967 local terms energy: -233.823886 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -53.189 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -692.914723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.914723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714723 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -175.392 Base-Backbone interact. energy: 4.884 local terms energy: -209.011685 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: -106.200 (S_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: 467 Temperature: 1.350000 Total energy: -652.608276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.608276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.408276 (E_RNA) where: Base-Base interactions energy: -357.559 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.205 local terms energy: -188.643394 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -28.431 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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1012.506160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.506160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.506160 (E_RNA) where: Base-Base interactions energy: -614.786 where: short stacking energy: -290.165 Base-Backbone interact. energy: -0.881 local terms energy: -288.838916 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -89.049 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: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1005.778220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.778220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.578220 (E_RNA) where: Base-Base interactions energy: -593.664 where: short stacking energy: -275.265 Base-Backbone interact. energy: -0.190 local terms energy: -305.724651 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -90.873 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -975.748891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.748891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.748891 (E_RNA) where: Base-Base interactions energy: -578.269 where: short stacking energy: -270.062 Base-Backbone interact. energy: 0.869 local terms energy: -290.349180 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -943.297869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.297869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.897869 (E_RNA) where: Base-Base interactions energy: -564.153 where: short stacking energy: -257.642 Base-Backbone interact. energy: 1.089 local terms energy: -275.833468 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -42.643 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -864.425212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.425212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.025212 (E_RNA) where: Base-Base interactions energy: -494.916 where: short stacking energy: -235.291 Base-Backbone interact. energy: -0.949 local terms energy: -264.159711 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -826.679881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.679881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.479881 (E_RNA) where: Base-Base interactions energy: -502.302 where: short stacking energy: -192.077 Base-Backbone interact. energy: -1.119 local terms energy: -217.058815 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -46.167 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: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -730.223768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.223768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.223768 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -189.581 Base-Backbone interact. energy: 1.716 local terms energy: -207.272982 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -36.659 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -710.222365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.222365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222365 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.607 local terms energy: -226.062147 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -33.810 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -700.638428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.638428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238428 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.806 local terms energy: -197.377726 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -42.731 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -642.139398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.139398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.939398 (E_RNA) where: Base-Base interactions energy: -353.778 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.445 local terms energy: -181.716474 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: -106.200 (S_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: 469 Temperature: 0.900000 Total energy: -1008.802993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.802993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.802993 (E_RNA) where: Base-Base interactions energy: -594.413 where: short stacking energy: -268.290 Base-Backbone interact. energy: -0.714 local terms energy: -305.676492 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -84.632 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: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1000.386505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.386505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.386505 (E_RNA) where: Base-Base interactions energy: -585.326 where: short stacking energy: -284.788 Base-Backbone interact. energy: -0.885 local terms energy: -306.175394 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -88.600 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -994.839951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.839951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.639951 (E_RNA) where: Base-Base interactions energy: -587.795 where: short stacking energy: -282.534 Base-Backbone interact. energy: -1.608 local terms energy: -299.236878 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -950.758076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.758076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.758076 (E_RNA) where: Base-Base interactions energy: -552.471 where: short stacking energy: -258.349 Base-Backbone interact. energy: -1.392 local terms energy: -288.895134 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -47.879 tors. eta vs tors. theta energy: -81.722 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: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -844.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.953706 (E_RNA) where: Base-Base interactions energy: -493.973 where: short stacking energy: -227.643 Base-Backbone interact. energy: 2.273 local terms energy: -252.253800 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -57.356 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -810.008191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.008191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.808191 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -198.825 Base-Backbone interact. energy: 2.995 local terms energy: -244.382943 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -44.830 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -759.056596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.056596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.056596 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -197.912 Base-Backbone interact. energy: 1.324 local terms energy: -222.384676 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -43.822 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -681.052104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.052104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052104 (E_RNA) where: Base-Base interactions energy: -361.975 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.681 local terms energy: -210.395935 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -27.274 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -676.401115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.401115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801115 (E_RNA) where: Base-Base interactions energy: -360.020 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.651 local terms energy: -213.130092 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: -102.600 (S_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: 469 Temperature: 1.350000 Total energy: -658.954203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.954203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.954203 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -165.318 Base-Backbone interact. energy: -1.036 local terms energy: -177.471997 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -32.299 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1011.235460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.235460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.235460 (E_RNA) where: Base-Base interactions energy: -597.681 where: short stacking energy: -282.991 Base-Backbone interact. energy: -1.369 local terms energy: -304.185665 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -87.293 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -998.344807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.344807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.344807 (E_RNA) where: Base-Base interactions energy: -588.233 where: short stacking energy: -285.198 Base-Backbone interact. energy: -0.327 local terms energy: -301.784406 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -91.825 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1004.398491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.398491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.998491 (E_RNA) where: Base-Base interactions energy: -600.439 where: short stacking energy: -285.990 Base-Backbone interact. energy: -1.684 local terms energy: -297.875043 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -84.327 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -926.021878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.021878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.821878 (E_RNA) where: Base-Base interactions energy: -550.579 where: short stacking energy: -264.223 Base-Backbone interact. energy: 0.708 local terms energy: -269.950758 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -78.632 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -913.778197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.778197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.578197 (E_RNA) where: Base-Base interactions energy: -529.854 where: short stacking energy: -259.009 Base-Backbone interact. energy: 0.158 local terms energy: -277.882611 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -45.452 tors. eta vs tors. theta energy: -65.517 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -816.615051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.615051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.415051 (E_RNA) where: Base-Base interactions energy: -482.056 where: short stacking energy: -200.541 Base-Backbone interact. energy: -1.174 local terms energy: -227.185061 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -759.005923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.005923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.605923 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -198.404 Base-Backbone interact. energy: -0.008 local terms energy: -230.001383 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -683.204730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.204730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.204730 (E_RNA) where: Base-Base interactions energy: -348.958 where: short stacking energy: -154.424 Base-Backbone interact. energy: -1.017 local terms energy: -225.229796 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -44.371 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: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -695.024022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.024022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624022 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -180.440 Base-Backbone interact. energy: -0.533 local terms energy: -199.111758 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -636.800762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.800762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.800762 (E_RNA) where: Base-Base interactions energy: -356.559 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.621 local terms energy: -171.620979 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -31.294 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) out arg RESULTS//1/vh1_xh2-eb19ea14_01 DONE DONE DONE DONE